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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/GU_Apt_G4-3f829d29/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GU_Apt_G4-3f829d29/inputs/seq.fa: 1 curr_seq: _AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAGCUUGGCGAACGAAGCCCGCGAUGCAUGGCCAACCACGCAGAAUUUCGCGCGGAAGUAACGCCCCCCGAAAAAAC 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (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: 1 Temperature: 0.950000 Total energy: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_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: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_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: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (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: 1 Temperature: 1.250000 Total energy: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -327.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245403 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.819 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -496.493041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.493041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493041 (E_RNA) where: Base-Base interactions energy: -239.390 where: short stacking energy: -218.268 Base-Backbone interact. energy: -0.259 local terms energy: -247.843949 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: -9.000 (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: 2 Temperature: 0.950000 Total energy: -462.269557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.269557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.269557 (E_RNA) where: Base-Base interactions energy: -235.655 where: short stacking energy: -187.904 Base-Backbone interact. energy: 1.702 local terms energy: -228.316175 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.000 (S_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: -389.026829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.026829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.026829 (E_RNA) where: Base-Base interactions energy: -167.984 where: short stacking energy: -162.763 Base-Backbone interact. energy: 0.158 local terms energy: -221.201220 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_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: -398.479255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.479255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.679255 (E_RNA) where: Base-Base interactions energy: -179.065 where: short stacking energy: -129.177 Base-Backbone interact. energy: -1.141 local terms energy: -207.473117 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -400.367854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.367854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.567854 (E_RNA) where: Base-Base interactions energy: -175.105 where: short stacking energy: -126.592 Base-Backbone interact. energy: 1.638 local terms energy: -198.101390 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -348.230669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.230669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.630669 (E_RNA) where: Base-Base interactions energy: -140.412 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.348 local terms energy: -185.871424 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -325.604614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.604614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.604614 (E_RNA) where: Base-Base interactions energy: -10.387 where: short stacking energy: -10.387 Base-Backbone interact. energy: -0.000 local terms energy: -315.217972 where: bonds (distance) C4'-P energy: -78.610 bonds (distance) P-C4' energy: -72.217 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -68.381 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.250000 Total energy: -327.590068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.590068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.590068 (E_RNA) where: Base-Base interactions energy: -9.419 where: short stacking energy: -9.419 Base-Backbone interact. energy: -0.000 local terms energy: -318.171261 where: bonds (distance) C4'-P energy: -79.082 bonds (distance) P-C4' energy: -74.243 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -68.795 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -325.888446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.888446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.888446 (E_RNA) where: Base-Base interactions energy: -11.049 where: short stacking energy: -11.049 Base-Backbone interact. energy: -0.000 local terms energy: -314.839426 where: bonds (distance) C4'-P energy: -78.610 bonds (distance) P-C4' energy: -72.217 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -68.283 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -326.053684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.053684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.053684 (E_RNA) where: Base-Base interactions energy: -11.299 where: short stacking energy: -11.299 Base-Backbone interact. energy: -0.000 local terms energy: -314.754742 where: bonds (distance) C4'-P energy: -78.610 bonds (distance) P-C4' energy: -72.217 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -68.199 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -513.672494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.672494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672494 (E_RNA) where: Base-Base interactions energy: -245.379 where: short stacking energy: -214.098 Base-Backbone interact. energy: -0.071 local terms energy: -259.222214 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: -9.000 (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: 3 Temperature: 0.950000 Total energy: -484.950267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.950267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.550267 (E_RNA) where: Base-Base interactions energy: -249.428 where: short stacking energy: -170.989 Base-Backbone interact. energy: 0.199 local terms energy: -230.321034 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: -5.400 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -407.231766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.231766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.231766 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.744 local terms energy: -209.886243 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -437.423561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.423561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.623561 (E_RNA) where: Base-Base interactions energy: -198.712 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.019 local terms energy: -209.892431 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: -28.800 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -387.538635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.538635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.538635 (E_RNA) where: Base-Base interactions energy: -156.148 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.892 local terms energy: -203.498103 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: -27.000 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -395.316596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.316596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.916596 (E_RNA) where: Base-Base interactions energy: -174.834 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.922 local terms energy: -187.159956 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: -32.400 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -309.396889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.396889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.396889 (E_RNA) where: Base-Base interactions energy: -120.612 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.315 local terms energy: -188.469076 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -464.875189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.875189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.875189 (E_RNA) where: Base-Base interactions energy: -227.265 where: short stacking energy: -116.769 Base-Backbone interact. energy: 2.390 local terms energy: -167.999646 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -270.523524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.523524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.323524 (E_RNA) where: Base-Base interactions energy: -118.572 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.935 local terms energy: -143.816539 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: 10.448 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -454.069699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.069699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.269699 (E_RNA) where: Base-Base interactions energy: -215.037 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.305 local terms energy: -164.927757 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: -73.800 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -518.712154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.712154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.912154 (E_RNA) where: Base-Base interactions energy: -251.887 where: short stacking energy: -217.635 Base-Backbone interact. energy: -0.221 local terms energy: -255.804848 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -543.163915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.163915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963915 (E_RNA) where: Base-Base interactions energy: -274.809 where: short stacking energy: -171.460 Base-Backbone interact. energy: -1.720 local terms energy: -232.435212 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -524.734718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.734718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934718 (E_RNA) where: Base-Base interactions energy: -295.620 where: short stacking energy: -141.529 Base-Backbone interact. energy: 0.562 local terms energy: -200.877095 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -430.594312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.594312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.594312 (E_RNA) where: Base-Base interactions energy: -229.888 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.497 local terms energy: -200.209882 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -540.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.551102 (E_RNA) where: Base-Base interactions energy: -270.232 where: short stacking energy: -133.401 Base-Backbone interact. energy: 1.208 local terms energy: -188.526849 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -419.731364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.731364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.531364 (E_RNA) where: Base-Base interactions energy: -209.456 where: short stacking energy: -122.697 Base-Backbone interact. energy: -1.074 local terms energy: -175.001002 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -522.707365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.907365 (E_RNA) where: Base-Base interactions energy: -264.295 where: short stacking energy: -126.980 Base-Backbone interact. energy: -0.611 local terms energy: -175.001554 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: -82.800 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -391.328867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.128867 (E_RNA) where: Base-Base interactions energy: -180.118 where: short stacking energy: -86.870 Base-Backbone interact. energy: 2.082 local terms energy: -170.093315 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: -43.200 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -554.792811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.992811 (E_RNA) where: Base-Base interactions energy: -296.519 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.666 local terms energy: -174.807742 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -511.264308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.264308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.264308 (E_RNA) where: Base-Base interactions energy: -259.452 where: short stacking energy: -108.622 Base-Backbone interact. energy: 0.043 local terms energy: -152.855589 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -535.098307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.098307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.498307 (E_RNA) where: Base-Base interactions energy: -282.212 where: short stacking energy: -194.736 Base-Backbone interact. energy: -0.633 local terms energy: -239.653899 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -59.713 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -633.844134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.844134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844134 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -181.731 Base-Backbone interact. energy: -0.790 local terms energy: -225.172602 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: -36.000 (S_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: 5 Temperature: 1.000000 Total energy: -568.196920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.596920 (E_RNA) where: Base-Base interactions energy: -316.755 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.310 local terms energy: -211.532015 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: -39.600 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -620.856223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.856223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.656223 (E_RNA) where: Base-Base interactions energy: -327.148 where: short stacking energy: -167.010 Base-Backbone interact. energy: -1.036 local terms energy: -204.472670 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -469.793616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.793616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.193616 (E_RNA) where: Base-Base interactions energy: -226.402 where: short stacking energy: -155.978 Base-Backbone interact. energy: -1.935 local terms energy: -210.857133 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -546.689032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089032 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -144.983 Base-Backbone interact. energy: 1.037 local terms energy: -169.035568 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -393.480903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.480903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.680903 (E_RNA) where: Base-Base interactions energy: -178.915 where: short stacking energy: -105.517 Base-Backbone interact. energy: -1.395 local terms energy: -184.370257 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: -28.800 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -629.038908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.038908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.638908 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -172.375 Base-Backbone interact. energy: 0.656 local terms energy: -190.013744 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -370.394521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.394521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.394521 (E_RNA) where: Base-Base interactions energy: -190.144 where: short stacking energy: -84.244 Base-Backbone interact. energy: 0.641 local terms energy: -135.891935 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: -45.000 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -596.194233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.194233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.794233 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.043 local terms energy: -150.029784 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -660.909085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.909085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.909085 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -194.448 Base-Backbone interact. energy: -1.533 local terms energy: -229.100214 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -517.413251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.413251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.813251 (E_RNA) where: Base-Base interactions energy: -261.779 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.351 local terms energy: -224.683616 where: bonds (distance) C4'-P energy: -59.976 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -674.426212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.426212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026212 (E_RNA) where: Base-Base interactions energy: -378.519 where: short stacking energy: -153.457 Base-Backbone interact. energy: -2.003 local terms energy: -198.503582 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -638.147247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.147247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347247 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -162.891 Base-Backbone interact. energy: 1.852 local terms energy: -211.778228 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: -64.800 (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: 6 Temperature: 1.100000 Total energy: -578.429539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.429539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.829539 (E_RNA) where: Base-Base interactions energy: -305.982 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.357 local terms energy: -187.490547 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -453.720367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.720367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.720367 (E_RNA) where: Base-Base interactions energy: -217.041 where: short stacking energy: -127.239 Base-Backbone interact. energy: 0.842 local terms energy: -201.521715 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -625.297650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.297650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.697650 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.043 local terms energy: -196.239825 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -394.474901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.474901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.474901 (E_RNA) where: Base-Base interactions energy: -188.991 where: short stacking energy: -102.531 Base-Backbone interact. energy: -0.235 local terms energy: -169.248238 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -630.829384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.829384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.629384 (E_RNA) where: Base-Base interactions energy: -344.133 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.986 local terms energy: -179.509689 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -397.492551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.492551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.492551 (E_RNA) where: Base-Base interactions energy: -193.621 where: short stacking energy: -100.206 Base-Backbone interact. energy: 3.300 local terms energy: -153.171589 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. 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: -716.189149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.189149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.189149 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -210.369 Base-Backbone interact. energy: 0.336 local terms energy: -248.233078 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -720.985942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.985942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.785942 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -182.628 Base-Backbone interact. energy: 1.165 local terms energy: -212.178748 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -586.297070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.297070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.497070 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -164.228 Base-Backbone interact. energy: 0.071 local terms energy: -216.465127 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -656.384465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.384465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584465 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.919 local terms energy: -214.491945 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -64.800 (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: 7 Temperature: 1.100000 Total energy: -597.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.318611 (E_RNA) where: Base-Base interactions energy: -331.643 where: short stacking energy: -164.752 Base-Backbone interact. energy: 2.757 local terms energy: -187.432118 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: -81.000 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -712.192907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792907 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -187.779 Base-Backbone interact. energy: 1.389 local terms energy: -217.324965 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -478.492704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.492704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.292704 (E_RNA) where: Base-Base interactions energy: -252.054 where: short stacking energy: -108.237 Base-Backbone interact. energy: 0.703 local terms energy: -156.941935 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: -70.200 (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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -635.088786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.088786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.288786 (E_RNA) where: Base-Base interactions energy: -337.144 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.648 local terms energy: -178.497467 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: -118.800 (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: 7 Temperature: 1.300000 Total energy: -387.670386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.670386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.070386 (E_RNA) where: Base-Base interactions energy: -189.104 where: short stacking energy: -85.967 Base-Backbone interact. energy: 4.662 local terms energy: -154.628222 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -425.251426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.251426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.651426 (E_RNA) where: Base-Base interactions energy: -199.858 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.683 local terms energy: -158.110444 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -745.954435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.954435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.354435 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -201.025 Base-Backbone interact. energy: 3.368 local terms energy: -225.816841 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -706.637460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.637460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.637460 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -223.797 Base-Backbone interact. energy: -1.774 local terms energy: -247.626031 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -695.783450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.783450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.383450 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -160.623 Base-Backbone interact. energy: -1.283 local terms energy: -210.759141 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -570.019394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619394 (E_RNA) where: Base-Base interactions energy: -295.091 where: short stacking energy: -165.307 Base-Backbone interact. energy: 0.212 local terms energy: -215.740412 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -735.499249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.499249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.299249 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -188.774 Base-Backbone interact. energy: -1.117 local terms energy: -222.701522 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -600.635807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.035807 (E_RNA) where: Base-Base interactions energy: -322.168 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.936 local terms energy: -183.931587 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -679.591188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.591188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.191188 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -154.992 Base-Backbone interact. energy: 0.860 local terms energy: -207.081509 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -571.338291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.738291 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.755 local terms energy: -185.752720 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -468.004555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.004555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.404555 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.364 local terms energy: -161.326493 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: -66.600 (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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -405.567272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.567272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.767272 (E_RNA) where: Base-Base interactions energy: -191.453 where: short stacking energy: -68.072 Base-Backbone interact. energy: -2.279 local terms energy: -156.035242 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: -55.800 (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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -785.574920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.574920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.374920 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -200.370 Base-Backbone interact. energy: 1.016 local terms energy: -241.426031 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -686.068939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.068939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.068939 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -203.352 Base-Backbone interact. energy: -1.596 local terms energy: -231.907885 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -681.031360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.031360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431360 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -167.354 Base-Backbone interact. energy: -1.129 local terms energy: -209.771099 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: -75.600 (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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -780.088681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.088681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.288681 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -190.541 Base-Backbone interact. energy: -1.228 local terms energy: -236.641697 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -550.131801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.131801 (E_RNA) where: Base-Base interactions energy: -297.798 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.338 local terms energy: -197.995482 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: -54.000 (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: 9 Temperature: 1.150000 Total energy: -722.530257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.530257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.330257 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -161.166 Base-Backbone interact. energy: 7.844 local terms energy: -208.955187 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -588.836777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.036777 (E_RNA) where: Base-Base interactions energy: -297.097 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.601 local terms energy: -181.339314 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: -109.800 (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: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -599.203752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.203752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.803752 (E_RNA) where: Base-Base interactions energy: -304.201 where: short stacking energy: -120.118 Base-Backbone interact. energy: 0.876 local terms energy: -182.478603 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -433.441903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.441903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.841903 (E_RNA) where: Base-Base interactions energy: -215.911 where: short stacking energy: -119.975 Base-Backbone interact. energy: 0.418 local terms energy: -160.349373 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: -57.600 (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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -397.847476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.847476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.247476 (E_RNA) where: Base-Base interactions energy: -191.542 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.572 local terms energy: -148.133825 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -780.814618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.814618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.614618 (E_RNA) where: Base-Base interactions energy: -447.304 where: short stacking energy: -181.924 Base-Backbone interact. energy: -2.055 local terms energy: -234.256330 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -717.052371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.052371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.852371 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -225.350 Base-Backbone interact. energy: -1.010 local terms energy: -253.139406 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -65.980 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -783.353175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.353175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.153175 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -185.183 Base-Backbone interact. energy: 2.124 local terms energy: -244.194574 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -692.629711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.629711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.229711 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -177.216 Base-Backbone interact. energy: -3.181 local terms energy: -216.354214 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -732.091677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.091677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.091677 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.921 local terms energy: -225.028963 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -571.410217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010217 (E_RNA) where: Base-Base interactions energy: -312.409 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.754 local terms energy: -189.847433 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: -68.400 (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: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -648.010135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.010135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.810135 (E_RNA) where: Base-Base interactions energy: -337.015 where: short stacking energy: -138.282 Base-Backbone interact. energy: 1.841 local terms energy: -188.636056 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: -124.200 (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: 10 Temperature: 1.250000 Total energy: -589.760617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.760617 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.776 local terms energy: -161.524322 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -452.976176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.976176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.776176 (E_RNA) where: Base-Base interactions energy: -215.533 where: short stacking energy: -99.978 Base-Backbone interact. energy: -1.146 local terms energy: -166.097260 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -398.232040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.232040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.832040 (E_RNA) where: Base-Base interactions energy: -208.830 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.552 local terms energy: -147.450643 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: -41.400 (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: 11 Temperature: 0.900000 Total energy: -782.445172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.445172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.045172 (E_RNA) where: Base-Base interactions energy: -451.209 where: short stacking energy: -206.462 Base-Backbone interact. energy: 3.512 local terms energy: -239.348209 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -861.606472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.606472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.006472 (E_RNA) where: Base-Base interactions energy: -491.571 where: short stacking energy: -220.645 Base-Backbone interact. energy: -0.277 local terms energy: -240.158490 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -691.216671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.216671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.216671 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -188.437 Base-Backbone interact. energy: -3.587 local terms energy: -218.717631 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: -36.000 (S_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: 11 Temperature: 1.050000 Total energy: -786.556194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.556194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.556194 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -197.234 Base-Backbone interact. energy: -0.814 local terms energy: -214.343473 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -632.385160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.385160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.185160 (E_RNA) where: Base-Base interactions energy: -357.564 where: short stacking energy: -176.793 Base-Backbone interact. energy: 1.224 local terms energy: -196.844628 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -742.195291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.195291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.995291 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.524 local terms energy: -213.344872 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -641.924641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.924641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924641 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.773 local terms energy: -193.544082 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: -81.000 (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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -639.158463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.158463 (E_RNA) where: Base-Base interactions energy: -353.459 where: short stacking energy: -141.658 Base-Backbone interact. energy: -1.786 local terms energy: -175.914170 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -508.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.059103 (E_RNA) where: Base-Base interactions energy: -253.255 where: short stacking energy: -103.416 Base-Backbone interact. energy: 0.714 local terms energy: -156.518131 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -413.290225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.290225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.090225 (E_RNA) where: Base-Base interactions energy: -218.583 where: short stacking energy: -105.830 Base-Backbone interact. energy: 0.233 local terms energy: -151.740973 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: -43.200 (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: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -892.106942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.106942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.506942 (E_RNA) where: Base-Base interactions energy: -497.351 where: short stacking energy: -211.835 Base-Backbone interact. energy: -0.902 local terms energy: -264.253738 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -761.542280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.542280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.142280 (E_RNA) where: Base-Base interactions energy: -444.350 where: short stacking energy: -196.691 Base-Backbone interact. energy: -1.501 local terms energy: -220.291877 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -831.417289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.417289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.417289 (E_RNA) where: Base-Base interactions energy: -485.966 where: short stacking energy: -197.700 Base-Backbone interact. energy: 0.645 local terms energy: -220.096159 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -655.246305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.246305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.046305 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -190.050 Base-Backbone interact. energy: 0.562 local terms energy: -195.743080 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -754.231006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.231006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.231006 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -171.860 Base-Backbone interact. energy: -1.703 local terms energy: -219.198997 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -587.363116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.563116 (E_RNA) where: Base-Base interactions energy: -314.684 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.972 local terms energy: -206.907129 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -674.077730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.077730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677730 (E_RNA) where: Base-Base interactions energy: -363.024 where: short stacking energy: -146.728 Base-Backbone interact. energy: 1.087 local terms energy: -198.740597 where: bonds (distance) C4'-P energy: -59.072 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: -113.400 (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: 12 Temperature: 1.250000 Total energy: -614.378045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.378045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.778045 (E_RNA) where: Base-Base interactions energy: -351.183 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.844 local terms energy: -177.750328 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -573.594973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.794973 (E_RNA) where: Base-Base interactions energy: -314.677 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.932 local terms energy: -148.186135 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -417.446482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.446482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046482 (E_RNA) where: Base-Base interactions energy: -202.521 where: short stacking energy: -109.225 Base-Backbone interact. energy: -0.933 local terms energy: -172.592682 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: -41.400 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -880.518680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.518680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.518680 (E_RNA) where: Base-Base interactions energy: -499.892 where: short stacking energy: -225.316 Base-Backbone interact. energy: 0.559 local terms energy: -255.185661 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -855.721928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.721928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.921928 (E_RNA) where: Base-Base interactions energy: -485.320 where: short stacking energy: -184.924 Base-Backbone interact. energy: -1.471 local terms energy: -232.131564 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -727.411539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.411539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.011539 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.215 local terms energy: -232.433102 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -794.518515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.518515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.718515 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -177.917 Base-Backbone interact. energy: 0.855 local terms energy: -219.479101 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -610.350267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350267 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -167.906 Base-Backbone interact. energy: 1.423 local terms energy: -198.245115 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -693.343955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.343955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543955 (E_RNA) where: Base-Base interactions energy: -403.734 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.285 local terms energy: -170.524359 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -577.505018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.105018 (E_RNA) where: Base-Base interactions energy: -319.996 where: short stacking energy: -150.167 Base-Backbone interact. energy: 2.239 local terms energy: -191.347783 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: -68.400 (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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -675.132824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.132824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332824 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.739 local terms energy: -164.602524 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -613.961455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.961455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761455 (E_RNA) where: Base-Base interactions energy: -349.462 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.974 local terms energy: -175.325820 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -410.008008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.008008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.608008 (E_RNA) where: Base-Base interactions energy: -213.378 where: short stacking energy: -114.196 Base-Backbone interact. energy: 0.311 local terms energy: -155.541644 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: -41.400 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -891.937319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.937319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.337319 (E_RNA) where: Base-Base interactions energy: -509.454 where: short stacking energy: -230.009 Base-Backbone interact. energy: 0.474 local terms energy: -253.357045 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -880.124328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.124328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.724328 (E_RNA) where: Base-Base interactions energy: -493.059 where: short stacking energy: -216.093 Base-Backbone interact. energy: -1.699 local terms energy: -253.966430 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -845.093360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.093360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.693360 (E_RNA) where: Base-Base interactions energy: -485.034 where: short stacking energy: -203.063 Base-Backbone interact. energy: 1.238 local terms energy: -238.897528 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -727.606883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.606883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.606883 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -170.017 Base-Backbone interact. energy: -1.929 local terms energy: -227.399619 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -739.973235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.973235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.373235 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.889 local terms energy: -204.294910 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -555.446137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.446137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.246137 (E_RNA) where: Base-Base interactions energy: -304.189 where: short stacking energy: -158.333 Base-Backbone interact. energy: 3.765 local terms energy: -211.822168 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: -43.200 (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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -728.351954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.351954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751954 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -165.127 Base-Backbone interact. energy: -2.345 local terms energy: -184.309452 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -577.406778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.406778 (E_RNA) where: Base-Base interactions energy: -310.011 where: short stacking energy: -145.026 Base-Backbone interact. energy: 1.700 local terms energy: -197.095494 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -648.631791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.631791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.431791 (E_RNA) where: Base-Base interactions energy: -337.519 where: short stacking energy: -135.214 Base-Backbone interact. energy: -3.599 local terms energy: -192.313454 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -411.044700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.044700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.844700 (E_RNA) where: Base-Base interactions energy: -200.968 where: short stacking energy: -113.356 Base-Backbone interact. energy: 1.852 local terms energy: -168.728197 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: -43.200 (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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -888.512243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.512243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.712243 (E_RNA) where: Base-Base interactions energy: -501.013 where: short stacking energy: -233.064 Base-Backbone interact. energy: 0.453 local terms energy: -260.151388 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -888.138776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.138776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.538776 (E_RNA) where: Base-Base interactions energy: -512.528 where: short stacking energy: -241.210 Base-Backbone interact. energy: -2.169 local terms energy: -243.841785 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -855.416040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.416040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.216040 (E_RNA) where: Base-Base interactions energy: -482.557 where: short stacking energy: -190.585 Base-Backbone interact. energy: 5.169 local terms energy: -244.827918 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -712.559297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.559297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.159297 (E_RNA) where: Base-Base interactions energy: -384.048 where: short stacking energy: -175.061 Base-Backbone interact. energy: -1.608 local terms energy: -222.503454 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -712.572654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.572654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972654 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -174.367 Base-Backbone interact. energy: 1.171 local terms energy: -196.882309 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -759.423907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.423907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.023907 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -166.431 Base-Backbone interact. energy: 2.993 local terms energy: -209.387046 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -530.985806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585806 (E_RNA) where: Base-Base interactions energy: -303.828 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.428 local terms energy: -185.329629 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: -41.400 (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: 15 Temperature: 1.250000 Total energy: -683.218950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.218950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418950 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.265 local terms energy: -189.440775 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -576.555868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.755868 (E_RNA) where: Base-Base interactions energy: -317.650 where: short stacking energy: -150.857 Base-Backbone interact. energy: 0.079 local terms energy: -194.185070 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.938406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.938406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.538406 (E_RNA) where: Base-Base interactions energy: -198.511 where: short stacking energy: -104.280 Base-Backbone interact. energy: 2.121 local terms energy: -168.148036 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: -41.400 (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: 16 Temperature: 0.900000 Total energy: -911.708285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.708285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.508285 (E_RNA) where: Base-Base interactions energy: -542.977 where: short stacking energy: -215.885 Base-Backbone interact. energy: -0.455 local terms energy: -235.076145 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: -133.200 (S_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: 16 Temperature: 0.950000 Total energy: -870.661539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.661539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.061539 (E_RNA) where: Base-Base interactions energy: -481.932 where: short stacking energy: -209.039 Base-Backbone interact. energy: 1.436 local terms energy: -260.566026 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -57.187 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -852.656118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.656118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.056118 (E_RNA) where: Base-Base interactions energy: -473.419 where: short stacking energy: -218.864 Base-Backbone interact. energy: 1.305 local terms energy: -250.941737 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -689.201525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.201525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401525 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -164.540 Base-Backbone interact. energy: -1.536 local terms energy: -206.071219 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -767.307486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.307486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.707486 (E_RNA) where: Base-Base interactions energy: -446.510 where: short stacking energy: -172.733 Base-Backbone interact. energy: 4.251 local terms energy: -195.448674 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -697.522570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.522570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522570 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -143.834 Base-Backbone interact. energy: 2.030 local terms energy: -192.169202 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -729.721584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.721584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.921584 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.114 local terms energy: -196.855870 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -492.543158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.543158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.743158 (E_RNA) where: Base-Base interactions energy: -266.969 where: short stacking energy: -112.364 Base-Backbone interact. energy: -2.184 local terms energy: -167.589516 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: -55.800 (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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -589.080264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.080264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.280264 (E_RNA) where: Base-Base interactions energy: -321.043 where: short stacking energy: -138.570 Base-Backbone interact. energy: 0.051 local terms energy: -185.287636 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -404.870070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.870070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.470070 (E_RNA) where: Base-Base interactions energy: -177.627 where: short stacking energy: -96.623 Base-Backbone interact. energy: -1.732 local terms energy: -184.110363 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: -41.400 (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: 17 Temperature: 0.900000 Total energy: -922.886867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.886867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.886867 (E_RNA) where: Base-Base interactions energy: -537.146 where: short stacking energy: -226.084 Base-Backbone interact. energy: -0.951 local terms energy: -249.789274 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -883.377423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.377423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.377423 (E_RNA) where: Base-Base interactions energy: -483.874 where: short stacking energy: -226.392 Base-Backbone interact. energy: 1.699 local terms energy: -266.202094 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: -135.000 (S_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: 17 Temperature: 1.000000 Total energy: -833.897302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.897302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.097302 (E_RNA) where: Base-Base interactions energy: -468.535 where: short stacking energy: -194.837 Base-Backbone interact. energy: -1.248 local terms energy: -236.314593 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -800.396878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.396878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.196878 (E_RNA) where: Base-Base interactions energy: -472.877 where: short stacking energy: -197.301 Base-Backbone interact. energy: 0.562 local terms energy: -203.882149 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: -124.200 (S_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: -675.704859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.704859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304859 (E_RNA) where: Base-Base interactions energy: -359.933 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.961 local terms energy: -210.411657 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -769.067348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.067348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.667348 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.517 local terms energy: -199.579767 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -693.047589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.047589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.647589 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -144.731 Base-Backbone interact. energy: 0.446 local terms energy: -175.549910 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -628.200448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.200448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.400448 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -143.276 Base-Backbone interact. energy: 0.481 local terms energy: -190.646408 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: -91.800 (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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -459.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.192711 (E_RNA) where: Base-Base interactions energy: -235.533 where: short stacking energy: -98.044 Base-Backbone interact. energy: 0.362 local terms energy: -167.021628 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: -57.600 (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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -404.690341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.690341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.490341 (E_RNA) where: Base-Base interactions energy: -188.126 where: short stacking energy: -106.011 Base-Backbone interact. energy: -1.969 local terms energy: -171.395431 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: -43.200 (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: 18 Temperature: 0.900000 Total energy: -927.600162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.600162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.600162 (E_RNA) where: Base-Base interactions energy: -553.101 where: short stacking energy: -223.883 Base-Backbone interact. energy: 0.716 local terms energy: -240.214927 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -916.205917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.205917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.805917 (E_RNA) where: Base-Base interactions energy: -514.120 where: short stacking energy: -248.602 Base-Backbone interact. energy: 1.070 local terms energy: -271.755609 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -859.207616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.207616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.407616 (E_RNA) where: Base-Base interactions energy: -480.722 where: short stacking energy: -194.810 Base-Backbone interact. energy: -1.741 local terms energy: -248.944443 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -53.899 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -847.367937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.367937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.567937 (E_RNA) where: Base-Base interactions energy: -483.710 where: short stacking energy: -193.818 Base-Backbone interact. energy: -1.539 local terms energy: -234.319700 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -830.419797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.419797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.819797 (E_RNA) where: Base-Base interactions energy: -474.745 where: short stacking energy: -193.868 Base-Backbone interact. energy: 1.392 local terms energy: -227.467025 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -643.019451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.019451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.219451 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.329 local terms energy: -194.856875 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -687.628809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.628809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428809 (E_RNA) where: Base-Base interactions energy: -365.042 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.224 local terms energy: -189.162729 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -643.751892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.751892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751892 (E_RNA) where: Base-Base interactions energy: -360.737 where: short stacking energy: -155.694 Base-Backbone interact. energy: 1.767 local terms energy: -194.781874 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -417.595702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.595702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.395702 (E_RNA) where: Base-Base interactions energy: -207.918 where: short stacking energy: -127.944 Base-Backbone interact. energy: 0.487 local terms energy: -166.964651 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -503.805659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.805659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.205659 (E_RNA) where: Base-Base interactions energy: -259.124 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.824 local terms energy: -177.257303 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -923.214226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.214226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.014226 (E_RNA) where: Base-Base interactions energy: -551.112 where: short stacking energy: -230.762 Base-Backbone interact. energy: -0.683 local terms energy: -238.219373 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -133.200 (S_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: 19 Temperature: 0.950000 Total energy: -901.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.612250 (E_RNA) where: Base-Base interactions energy: -513.705 where: short stacking energy: -221.781 Base-Backbone interact. energy: -1.375 local terms energy: -253.532676 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -859.466223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.466223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.066223 (E_RNA) where: Base-Base interactions energy: -480.341 where: short stacking energy: -222.835 Base-Backbone interact. energy: 1.824 local terms energy: -249.549943 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -846.593151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.593151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.593151 (E_RNA) where: Base-Base interactions energy: -497.690 where: short stacking energy: -200.470 Base-Backbone interact. energy: 1.648 local terms energy: -224.551525 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -825.718960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.718960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.118960 (E_RNA) where: Base-Base interactions energy: -483.498 where: short stacking energy: -208.243 Base-Backbone interact. energy: 0.160 local terms energy: -212.781058 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -743.902720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.902720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.502720 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -179.224 Base-Backbone interact. energy: 1.412 local terms energy: -202.536218 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -614.597752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.597752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.197752 (E_RNA) where: Base-Base interactions energy: -331.408 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.305 local terms energy: -178.485202 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -632.641627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.641627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.441627 (E_RNA) where: Base-Base interactions energy: -335.803 where: short stacking energy: -134.594 Base-Backbone interact. energy: -2.152 local terms energy: -179.486711 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -419.441250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.441250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.241250 (E_RNA) where: Base-Base interactions energy: -191.576 where: short stacking energy: -106.077 Base-Backbone interact. energy: 2.223 local terms energy: -186.887683 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -524.842325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.842325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.842325 (E_RNA) where: Base-Base interactions energy: -268.996 where: short stacking energy: -126.772 Base-Backbone interact. energy: -1.595 local terms energy: -182.250790 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -958.657648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.657648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.457648 (E_RNA) where: Base-Base interactions energy: -564.094 where: short stacking energy: -219.714 Base-Backbone interact. energy: -1.864 local terms energy: -259.499923 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: -133.200 (S_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: 20 Temperature: 0.950000 Total energy: -916.681765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.681765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.681765 (E_RNA) where: Base-Base interactions energy: -531.418 where: short stacking energy: -220.931 Base-Backbone interact. energy: -0.617 local terms energy: -249.646635 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: -135.000 (S_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: 20 Temperature: 1.000000 Total energy: -855.493974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.493974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.693974 (E_RNA) where: Base-Base interactions energy: -514.403 where: short stacking energy: -201.382 Base-Backbone interact. energy: 1.661 local terms energy: -214.951639 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -844.370036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.370036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.170036 (E_RNA) where: Base-Base interactions energy: -465.505 where: short stacking energy: -206.263 Base-Backbone interact. energy: -1.041 local terms energy: -244.624321 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -56.905 Dist. restrs. and SS energy: -133.200 (S_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: 20 Temperature: 1.100000 Total energy: -825.118371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.118371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.518371 (E_RNA) where: Base-Base interactions energy: -463.607 where: short stacking energy: -189.067 Base-Backbone interact. energy: -1.329 local terms energy: -230.582611 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -778.497658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.497658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.497658 (E_RNA) where: Base-Base interactions energy: -453.370 where: short stacking energy: -193.016 Base-Backbone interact. energy: -2.635 local terms energy: -196.492201 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -713.719787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.719787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.319787 (E_RNA) where: Base-Base interactions energy: -366.911 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.545 local terms energy: -223.863275 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -631.952638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.952638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152638 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -160.562 Base-Backbone interact. energy: -1.489 local terms energy: -172.101374 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: -91.800 (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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -548.264248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.864248 (E_RNA) where: Base-Base interactions energy: -301.081 where: short stacking energy: -136.498 Base-Backbone interact. energy: 1.050 local terms energy: -179.833461 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: -68.400 (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: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -453.914410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.914410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.914410 (E_RNA) where: Base-Base interactions energy: -222.543 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.809 local terms energy: -167.563034 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -969.370346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.370346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.170346 (E_RNA) where: Base-Base interactions energy: -571.611 where: short stacking energy: -234.565 Base-Backbone interact. energy: -1.490 local terms energy: -263.069512 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -930.443036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.843036 (E_RNA) where: Base-Base interactions energy: -545.268 where: short stacking energy: -219.769 Base-Backbone interact. energy: -0.477 local terms energy: -255.097896 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -883.166095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.166095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.566095 (E_RNA) where: Base-Base interactions energy: -512.015 where: short stacking energy: -204.418 Base-Backbone interact. energy: -3.670 local terms energy: -237.880474 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: -129.600 (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: 21 Temperature: 1.050000 Total energy: -857.405629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.405629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.605629 (E_RNA) where: Base-Base interactions energy: -491.115 where: short stacking energy: -206.688 Base-Backbone interact. energy: 1.280 local terms energy: -239.769881 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -806.029854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.029854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.829854 (E_RNA) where: Base-Base interactions energy: -454.202 where: short stacking energy: -183.875 Base-Backbone interact. energy: -1.917 local terms energy: -216.710597 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -774.593824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.593824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.193824 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -186.077 Base-Backbone interact. energy: -0.780 local terms energy: -208.709955 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -756.360523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.360523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.960523 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -169.240 Base-Backbone interact. energy: -1.488 local terms energy: -181.154292 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -697.759362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.759362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.559362 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.631 local terms energy: -203.989840 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -563.551277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.551277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.151277 (E_RNA) where: Base-Base interactions energy: -297.274 where: short stacking energy: -126.216 Base-Backbone interact. energy: -1.091 local terms energy: -178.786623 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -458.588704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.588704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.588704 (E_RNA) where: Base-Base interactions energy: -213.305 where: short stacking energy: -119.517 Base-Backbone interact. energy: -1.744 local terms energy: -180.539254 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -963.773409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.773409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.973409 (E_RNA) where: Base-Base interactions energy: -564.411 where: short stacking energy: -230.925 Base-Backbone interact. energy: 0.060 local terms energy: -262.622670 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -930.609553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.409553 (E_RNA) where: Base-Base interactions energy: -542.039 where: short stacking energy: -231.325 Base-Backbone interact. energy: -1.455 local terms energy: -253.915575 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -876.250246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.250246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.050246 (E_RNA) where: Base-Base interactions energy: -498.543 where: short stacking energy: -207.601 Base-Backbone interact. energy: -0.209 local terms energy: -244.298447 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -852.677486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.677486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.877486 (E_RNA) where: Base-Base interactions energy: -472.586 where: short stacking energy: -191.812 Base-Backbone interact. energy: -0.938 local terms energy: -242.354190 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -827.873147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.873147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.073147 (E_RNA) where: Base-Base interactions energy: -471.222 where: short stacking energy: -211.528 Base-Backbone interact. energy: -1.239 local terms energy: -218.611616 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -786.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.609345 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -183.861 Base-Backbone interact. energy: 2.304 local terms energy: -225.256237 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -732.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.819357 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -176.538 Base-Backbone interact. energy: 2.742 local terms energy: -195.577600 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: -126.000 (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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -681.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230514 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -160.421 Base-Backbone interact. energy: -1.454 local terms energy: -185.612426 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -589.791721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.791721 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -125.220 Base-Backbone interact. energy: -2.038 local terms energy: -180.621823 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -441.240205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.240205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.040205 (E_RNA) where: Base-Base interactions energy: -213.938 where: short stacking energy: -111.025 Base-Backbone interact. energy: 0.209 local terms energy: -166.311265 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: -61.200 (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: 23 Temperature: 0.900000 Total energy: -983.539012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.539012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.539012 (E_RNA) where: Base-Base interactions energy: -579.506 where: short stacking energy: -241.246 Base-Backbone interact. energy: -1.249 local terms energy: -267.783336 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -947.241023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.241023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.241023 (E_RNA) where: Base-Base interactions energy: -554.560 where: short stacking energy: -229.859 Base-Backbone interact. energy: -1.327 local terms energy: -256.353767 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -857.668726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.668726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.668726 (E_RNA) where: Base-Base interactions energy: -501.665 where: short stacking energy: -208.982 Base-Backbone interact. energy: -0.112 local terms energy: -229.891244 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -895.561494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.561494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.361494 (E_RNA) where: Base-Base interactions energy: -501.994 where: short stacking energy: -224.945 Base-Backbone interact. energy: -0.549 local terms energy: -259.818607 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: -133.200 (S_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: 23 Temperature: 1.100000 Total energy: -831.885806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.885806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.885806 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -200.061 Base-Backbone interact. energy: 2.960 local terms energy: -227.713818 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -126.000 (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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -769.102191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.102191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.502191 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -177.256 Base-Backbone interact. energy: -0.817 local terms energy: -208.133470 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -754.272571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.272571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.072571 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -191.997 Base-Backbone interact. energy: -0.230 local terms energy: -203.392767 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -718.888593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.888593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.888593 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -151.404 Base-Backbone interact. energy: 0.180 local terms energy: -203.264576 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -631.413101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.413101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.213101 (E_RNA) where: Base-Base interactions energy: -344.552 where: short stacking energy: -148.533 Base-Backbone interact. energy: 0.867 local terms energy: -181.527898 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -462.457456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.857456 (E_RNA) where: Base-Base interactions energy: -230.786 where: short stacking energy: -108.788 Base-Backbone interact. energy: -1.260 local terms energy: -163.811354 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -985.386912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.386912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.186912 (E_RNA) where: Base-Base interactions energy: -598.120 where: short stacking energy: -254.756 Base-Backbone interact. energy: -1.207 local terms energy: -252.860727 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -941.545370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.545370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.745370 (E_RNA) where: Base-Base interactions energy: -542.390 where: short stacking energy: -245.552 Base-Backbone interact. energy: -1.531 local terms energy: -260.824235 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -872.020648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.020648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.420648 (E_RNA) where: Base-Base interactions energy: -509.582 where: short stacking energy: -229.507 Base-Backbone interact. energy: 2.588 local terms energy: -235.426724 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -868.847278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.847278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.647278 (E_RNA) where: Base-Base interactions energy: -484.860 where: short stacking energy: -214.777 Base-Backbone interact. energy: -0.740 local terms energy: -250.047307 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: -133.200 (S_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: 24 Temperature: 1.100000 Total energy: -826.501206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.501206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.701206 (E_RNA) where: Base-Base interactions energy: -474.700 where: short stacking energy: -194.754 Base-Backbone interact. energy: -1.574 local terms energy: -213.426872 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -783.305547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.305547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.105547 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -175.071 Base-Backbone interact. energy: 1.457 local terms energy: -208.818546 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: -133.200 (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: 24 Temperature: 1.200000 Total energy: -768.606734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.606734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.006734 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.175 local terms energy: -219.011624 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: -129.600 (S_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: 24 Temperature: 1.250000 Total energy: -706.009788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.009788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209788 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -153.102 Base-Backbone interact. energy: -1.537 local terms energy: -187.631142 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -639.843137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.843137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243137 (E_RNA) where: Base-Base interactions energy: -332.352 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.787 local terms energy: -204.103702 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: -102.600 (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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -528.805622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.805622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.605622 (E_RNA) where: Base-Base interactions energy: -263.041 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.125 local terms energy: -186.439925 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: -79.200 (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: 25 Temperature: 0.900000 Total energy: -990.515655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.515655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.115655 (E_RNA) where: Base-Base interactions energy: -601.933 where: short stacking energy: -260.379 Base-Backbone interact. energy: -1.876 local terms energy: -255.306669 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -941.092375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.092375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.892375 (E_RNA) where: Base-Base interactions energy: -551.731 where: short stacking energy: -251.251 Base-Backbone interact. energy: -1.534 local terms energy: -254.628024 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -875.082647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.082647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.482647 (E_RNA) where: Base-Base interactions energy: -497.928 where: short stacking energy: -213.673 Base-Backbone interact. energy: 0.369 local terms energy: -247.923742 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -877.581412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.581412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.381412 (E_RNA) where: Base-Base interactions energy: -481.832 where: short stacking energy: -209.625 Base-Backbone interact. energy: -0.624 local terms energy: -261.925445 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: -133.200 (S_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: 25 Temperature: 1.100000 Total energy: -854.105342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.105342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.905342 (E_RNA) where: Base-Base interactions energy: -490.650 where: short stacking energy: -195.095 Base-Backbone interact. energy: -0.992 local terms energy: -229.263685 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -805.045052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.045052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.845052 (E_RNA) where: Base-Base interactions energy: -449.503 where: short stacking energy: -185.009 Base-Backbone interact. energy: -0.833 local terms energy: -221.508428 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: -133.200 (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: 25 Temperature: 1.200000 Total energy: -783.349762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.349762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.549762 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -178.270 Base-Backbone interact. energy: -0.231 local terms energy: -207.318095 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -713.871089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.871089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.871089 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -170.684 Base-Backbone interact. energy: -2.675 local terms energy: -176.870034 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -655.264452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.264452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264452 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -151.933 Base-Backbone interact. energy: -1.106 local terms energy: -178.454567 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: -108.000 (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: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -541.816407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.816407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.816407 (E_RNA) where: Base-Base interactions energy: -278.566 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.126 local terms energy: -182.124459 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -982.560009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.560009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.160009 (E_RNA) where: Base-Base interactions energy: -600.966 where: short stacking energy: -237.140 Base-Backbone interact. energy: -2.538 local terms energy: -247.655884 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -62.605 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -938.228108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.228108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.828108 (E_RNA) where: Base-Base interactions energy: -545.468 where: short stacking energy: -232.332 Base-Backbone interact. energy: -0.639 local terms energy: -260.721362 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -911.782016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.782016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.782016 (E_RNA) where: Base-Base interactions energy: -527.767 where: short stacking energy: -225.908 Base-Backbone interact. energy: -0.541 local terms energy: -248.474241 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -53.904 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -858.685639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.685639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.485639 (E_RNA) where: Base-Base interactions energy: -495.737 where: short stacking energy: -199.673 Base-Backbone interact. energy: 1.428 local terms energy: -231.176505 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: -133.200 (S_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: 26 Temperature: 1.100000 Total energy: -829.271636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.271636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.071636 (E_RNA) where: Base-Base interactions energy: -481.235 where: short stacking energy: -183.817 Base-Backbone interact. energy: 0.639 local terms energy: -215.475732 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -782.746893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.746893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.346893 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.627 local terms energy: -208.768526 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -809.272179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.272179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.072179 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -190.981 Base-Backbone interact. energy: 2.474 local terms energy: -229.835504 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -700.262123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.262123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662123 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -161.691 Base-Backbone interact. energy: -1.138 local terms energy: -176.650716 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -647.724831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.724831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924831 (E_RNA) where: Base-Base interactions energy: -346.106 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.208 local terms energy: -200.610222 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -571.866047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.266047 (E_RNA) where: Base-Base interactions energy: -295.299 where: short stacking energy: -138.576 Base-Backbone interact. energy: 1.127 local terms energy: -193.093971 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1005.448055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.448055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.848055 (E_RNA) where: Base-Base interactions energy: -608.065 where: short stacking energy: -250.665 Base-Backbone interact. energy: -1.442 local terms energy: -266.341256 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -934.320149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.320149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.320149 (E_RNA) where: Base-Base interactions energy: -540.580 where: short stacking energy: -238.716 Base-Backbone interact. energy: -1.014 local terms energy: -257.726747 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -916.079156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.079156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.079156 (E_RNA) where: Base-Base interactions energy: -523.363 where: short stacking energy: -236.162 Base-Backbone interact. energy: 1.335 local terms energy: -259.051479 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -843.455194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.455194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.255194 (E_RNA) where: Base-Base interactions energy: -490.913 where: short stacking energy: -208.370 Base-Backbone interact. energy: 1.792 local terms energy: -221.134345 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: -133.200 (S_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: 27 Temperature: 1.100000 Total energy: -865.962402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.962402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.562402 (E_RNA) where: Base-Base interactions energy: -520.769 where: short stacking energy: -203.985 Base-Backbone interact. energy: 0.425 local terms energy: -214.218407 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -818.576761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.576761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.576761 (E_RNA) where: Base-Base interactions energy: -461.959 where: short stacking energy: -196.115 Base-Backbone interact. energy: 0.514 local terms energy: -222.132368 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -780.158300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.158300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.558300 (E_RNA) where: Base-Base interactions energy: -446.407 where: short stacking energy: -182.732 Base-Backbone interact. energy: 1.971 local terms energy: -206.122428 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: -129.600 (S_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: -696.120913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.120913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520913 (E_RNA) where: Base-Base interactions energy: -378.919 where: short stacking energy: -159.296 Base-Backbone interact. energy: 0.923 local terms energy: -206.525509 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -673.007809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.007809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807809 (E_RNA) where: Base-Base interactions energy: -372.140 where: short stacking energy: -142.188 Base-Backbone interact. energy: -1.029 local terms energy: -175.639483 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -583.067837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.667837 (E_RNA) where: Base-Base interactions energy: -304.373 where: short stacking energy: -139.318 Base-Backbone interact. energy: -1.109 local terms energy: -191.185506 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: -86.400 (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: 28 Temperature: 0.900000 Total energy: -1007.424840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.424840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.024840 (E_RNA) where: Base-Base interactions energy: -610.078 where: short stacking energy: -249.946 Base-Backbone interact. energy: -1.659 local terms energy: -264.287175 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -957.029252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.029252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.029252 (E_RNA) where: Base-Base interactions energy: -558.471 where: short stacking energy: -243.893 Base-Backbone interact. energy: -0.462 local terms energy: -263.095865 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -904.094146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.094146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.294146 (E_RNA) where: Base-Base interactions energy: -518.795 where: short stacking energy: -240.508 Base-Backbone interact. energy: 0.082 local terms energy: -248.581877 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -856.865586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.865586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.865586 (E_RNA) where: Base-Base interactions energy: -493.670 where: short stacking energy: -209.736 Base-Backbone interact. energy: 1.664 local terms energy: -229.859743 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -830.746069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.746069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.546069 (E_RNA) where: Base-Base interactions energy: -485.421 where: short stacking energy: -212.756 Base-Backbone interact. energy: -1.290 local terms energy: -210.835257 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -827.072204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.072204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.272204 (E_RNA) where: Base-Base interactions energy: -478.039 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.627 local terms energy: -211.606301 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -756.965615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.965615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.165615 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -173.503 Base-Backbone interact. energy: 1.164 local terms energy: -188.583428 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -764.306796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.306796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.706796 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -184.220 Base-Backbone interact. energy: -0.379 local terms energy: -202.628321 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -702.133749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.133749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333749 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -144.894 Base-Backbone interact. energy: -1.299 local terms energy: -189.617371 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -596.419015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.419015 (E_RNA) where: Base-Base interactions energy: -321.518 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.306 local terms energy: -184.595803 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1001.132080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.132080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.532080 (E_RNA) where: Base-Base interactions energy: -599.954 where: short stacking energy: -259.495 Base-Backbone interact. energy: -1.373 local terms energy: -270.205143 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -957.874100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.874100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.474100 (E_RNA) where: Base-Base interactions energy: -563.761 where: short stacking energy: -232.190 Base-Backbone interact. energy: -1.013 local terms energy: -261.699568 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -902.787512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.787512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.587512 (E_RNA) where: Base-Base interactions energy: -512.186 where: short stacking energy: -238.014 Base-Backbone interact. energy: -1.212 local terms energy: -256.189572 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -849.809037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.809037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.409037 (E_RNA) where: Base-Base interactions energy: -480.877 where: short stacking energy: -211.080 Base-Backbone interact. energy: 0.282 local terms energy: -237.814141 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -841.684240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.684240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.284240 (E_RNA) where: Base-Base interactions energy: -478.174 where: short stacking energy: -208.512 Base-Backbone interact. energy: -0.651 local terms energy: -231.458979 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -783.745003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.745003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.145003 (E_RNA) where: Base-Base interactions energy: -451.679 where: short stacking energy: -203.231 Base-Backbone interact. energy: -2.182 local terms energy: -200.283623 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -781.453105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.453105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.053105 (E_RNA) where: Base-Base interactions energy: -446.774 where: short stacking energy: -171.554 Base-Backbone interact. energy: 0.330 local terms energy: -203.608741 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -753.943975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.943975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.943975 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -178.403 Base-Backbone interact. energy: -1.291 local terms energy: -199.853138 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -751.106600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.106600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.106600 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -179.127 Base-Backbone interact. energy: 0.205 local terms energy: -180.477741 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -587.541150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341150 (E_RNA) where: Base-Base interactions energy: -313.356 where: short stacking energy: -139.764 Base-Backbone interact. energy: 0.381 local terms energy: -186.366147 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: -88.200 (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: 30 Temperature: 0.900000 Total energy: -980.340571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.340571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.140571 (E_RNA) where: Base-Base interactions energy: -584.559 where: short stacking energy: -246.601 Base-Backbone interact. energy: -1.592 local terms energy: -260.990067 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: -133.200 (S_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: 30 Temperature: 0.950000 Total energy: -962.920335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.920335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.120335 (E_RNA) where: Base-Base interactions energy: -571.103 where: short stacking energy: -245.244 Base-Backbone interact. energy: -0.831 local terms energy: -254.187064 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -938.203175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.203175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.403175 (E_RNA) where: Base-Base interactions energy: -538.070 where: short stacking energy: -252.807 Base-Backbone interact. energy: 0.412 local terms energy: -263.744900 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -857.434362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.434362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.634362 (E_RNA) where: Base-Base interactions energy: -474.958 where: short stacking energy: -208.987 Base-Backbone interact. energy: -0.214 local terms energy: -245.461772 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -841.305450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.305450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.705450 (E_RNA) where: Base-Base interactions energy: -489.524 where: short stacking energy: -199.571 Base-Backbone interact. energy: 0.897 local terms energy: -223.078791 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -783.526672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.526672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.126672 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -190.310 Base-Backbone interact. energy: -0.828 local terms energy: -217.372833 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -771.427008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.427008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027008 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -189.776 Base-Backbone interact. energy: -0.905 local terms energy: -200.176935 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -754.519450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.519450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.519450 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -163.873 Base-Backbone interact. energy: -2.039 local terms energy: -203.109099 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -766.037335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.037335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.037335 (E_RNA) where: Base-Base interactions energy: -458.798 where: short stacking energy: -192.055 Base-Backbone interact. energy: -0.103 local terms energy: -172.136615 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -556.767137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.767137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.967137 (E_RNA) where: Base-Base interactions energy: -294.744 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.613 local terms energy: -169.609871 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -984.031909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.031909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.831909 (E_RNA) where: Base-Base interactions energy: -607.069 where: short stacking energy: -246.252 Base-Backbone interact. energy: -2.327 local terms energy: -241.435094 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: -133.200 (S_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: 31 Temperature: 0.950000 Total energy: -973.750336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.750336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.750336 (E_RNA) where: Base-Base interactions energy: -584.274 where: short stacking energy: -236.470 Base-Backbone interact. energy: -0.920 local terms energy: -253.556558 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -937.010942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.010942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.010942 (E_RNA) where: Base-Base interactions energy: -542.219 where: short stacking energy: -234.998 Base-Backbone interact. energy: -0.421 local terms energy: -259.371471 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: -135.000 (S_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: 31 Temperature: 1.050000 Total energy: -853.453928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.453928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.453928 (E_RNA) where: Base-Base interactions energy: -497.487 where: short stacking energy: -220.579 Base-Backbone interact. energy: -1.031 local terms energy: -219.935040 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -824.865129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.865129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.065129 (E_RNA) where: Base-Base interactions energy: -466.285 where: short stacking energy: -202.166 Base-Backbone interact. energy: 1.330 local terms energy: -232.110618 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -782.692296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.692296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.492296 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.621 local terms energy: -224.048526 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -755.822661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.822661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.022661 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -184.131 Base-Backbone interact. energy: -0.192 local terms energy: -202.656756 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -788.885317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.885317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.285317 (E_RNA) where: Base-Base interactions energy: -445.695 where: short stacking energy: -204.261 Base-Backbone interact. energy: -0.910 local terms energy: -212.680825 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -731.755548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.755548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355548 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -163.091 Base-Backbone interact. energy: 3.543 local terms energy: -190.777617 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -598.205964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205964 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.498 local terms energy: -191.558873 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: -90.000 (S_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: -1003.920708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.920708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.920708 (E_RNA) where: Base-Base interactions energy: -607.111 where: short stacking energy: -258.090 Base-Backbone interact. energy: -0.742 local terms energy: -261.067724 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -72.758 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -968.503672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.503672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.903672 (E_RNA) where: Base-Base interactions energy: -580.595 where: short stacking energy: -223.923 Base-Backbone interact. energy: -0.948 local terms energy: -257.360005 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: -129.600 (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: 32 Temperature: 1.000000 Total energy: -940.560110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.560110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.760110 (E_RNA) where: Base-Base interactions energy: -525.578 where: short stacking energy: -228.844 Base-Backbone interact. energy: -0.989 local terms energy: -277.193208 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -71.000 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -843.184772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.184772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.384772 (E_RNA) where: Base-Base interactions energy: -471.277 where: short stacking energy: -202.800 Base-Backbone interact. energy: 0.634 local terms energy: -235.741766 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -820.629772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.629772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.629772 (E_RNA) where: Base-Base interactions energy: -459.777 where: short stacking energy: -193.212 Base-Backbone interact. energy: -1.130 local terms energy: -224.722642 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -826.240663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.240663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.240663 (E_RNA) where: Base-Base interactions energy: -464.430 where: short stacking energy: -201.249 Base-Backbone interact. energy: 3.340 local terms energy: -239.151442 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -789.944894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.944894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.144894 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -191.064 Base-Backbone interact. energy: -0.049 local terms energy: -205.848539 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -752.834645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.834645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.834645 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.962 local terms energy: -206.172981 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -730.179506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.179506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379506 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -162.331 Base-Backbone interact. energy: 1.286 local terms energy: -188.902516 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -588.674454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.074454 (E_RNA) where: Base-Base interactions energy: -308.277 where: short stacking energy: -122.851 Base-Backbone interact. energy: -1.385 local terms energy: -185.412749 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1010.010618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.010618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.210618 (E_RNA) where: Base-Base interactions energy: -622.152 where: short stacking energy: -267.619 Base-Backbone interact. energy: 1.863 local terms energy: -252.921637 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -986.780299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.780299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.380299 (E_RNA) where: Base-Base interactions energy: -593.514 where: short stacking energy: -242.256 Base-Backbone interact. energy: 1.551 local terms energy: -263.417513 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -61.949 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -951.546267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.546267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.346267 (E_RNA) where: Base-Base interactions energy: -554.899 where: short stacking energy: -250.155 Base-Backbone interact. energy: -0.530 local terms energy: -262.917590 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -836.881172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.881172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.081172 (E_RNA) where: Base-Base interactions energy: -479.653 where: short stacking energy: -196.818 Base-Backbone interact. energy: -0.676 local terms energy: -219.751604 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -807.562334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.562334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.362334 (E_RNA) where: Base-Base interactions energy: -457.560 where: short stacking energy: -183.515 Base-Backbone interact. energy: -2.008 local terms energy: -214.794671 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -832.641620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.641620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.441620 (E_RNA) where: Base-Base interactions energy: -456.572 where: short stacking energy: -205.659 Base-Backbone interact. energy: -2.686 local terms energy: -240.183290 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -788.832202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.832202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.232202 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -193.454 Base-Backbone interact. energy: 0.175 local terms energy: -197.324310 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -756.571703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.571703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.171703 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -156.946 Base-Backbone interact. energy: 1.494 local terms energy: -204.089312 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -756.547527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.547527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.347527 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -168.859 Base-Backbone interact. energy: -1.562 local terms energy: -197.400113 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -599.764984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764984 (E_RNA) where: Base-Base interactions energy: -343.716 where: short stacking energy: -135.415 Base-Backbone interact. energy: 1.694 local terms energy: -167.743052 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1010.082468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.082468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.682468 (E_RNA) where: Base-Base interactions energy: -623.895 where: short stacking energy: -266.665 Base-Backbone interact. energy: 1.559 local terms energy: -256.345961 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -977.463538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.463538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.663538 (E_RNA) where: Base-Base interactions energy: -595.800 where: short stacking energy: -246.148 Base-Backbone interact. energy: -0.099 local terms energy: -244.764666 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -916.521790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.521790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.721790 (E_RNA) where: Base-Base interactions energy: -537.690 where: short stacking energy: -224.334 Base-Backbone interact. energy: -1.291 local terms energy: -240.741070 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -856.167614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.167614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.367614 (E_RNA) where: Base-Base interactions energy: -494.077 where: short stacking energy: -218.767 Base-Backbone interact. energy: -1.124 local terms energy: -224.166925 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -818.303458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.303458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.303458 (E_RNA) where: Base-Base interactions energy: -465.069 where: short stacking energy: -185.287 Base-Backbone interact. energy: -0.958 local terms energy: -217.276646 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -828.683661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.683661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.883661 (E_RNA) where: Base-Base interactions energy: -463.487 where: short stacking energy: -192.595 Base-Backbone interact. energy: -0.212 local terms energy: -228.184891 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -814.706938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.706938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.706938 (E_RNA) where: Base-Base interactions energy: -470.249 where: short stacking energy: -191.065 Base-Backbone interact. energy: 0.563 local terms energy: -210.020419 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -758.048057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.048057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.448057 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -171.370 Base-Backbone interact. energy: -1.307 local terms energy: -203.671508 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -728.467565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.467565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467565 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.949 local terms energy: -191.222949 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -599.692087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.692087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092087 (E_RNA) where: Base-Base interactions energy: -322.434 where: short stacking energy: -119.779 Base-Backbone interact. energy: -1.413 local terms energy: -182.245079 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1000.984110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.984110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.584110 (E_RNA) where: Base-Base interactions energy: -607.163 where: short stacking energy: -247.465 Base-Backbone interact. energy: 1.149 local terms energy: -263.569698 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -956.726532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.726532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.926532 (E_RNA) where: Base-Base interactions energy: -574.309 where: short stacking energy: -249.764 Base-Backbone interact. energy: 0.069 local terms energy: -245.685896 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -929.644053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.644053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.844053 (E_RNA) where: Base-Base interactions energy: -532.718 where: short stacking energy: -225.360 Base-Backbone interact. energy: -1.449 local terms energy: -258.676993 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -875.977122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.977122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.977122 (E_RNA) where: Base-Base interactions energy: -495.074 where: short stacking energy: -217.780 Base-Backbone interact. energy: -0.536 local terms energy: -245.366828 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -833.223977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.223977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.423977 (E_RNA) where: Base-Base interactions energy: -460.176 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.346 local terms energy: -244.902428 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -808.153397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.153397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.553397 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -186.170 Base-Backbone interact. energy: -0.459 local terms energy: -244.742811 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -828.954135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.954135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.554135 (E_RNA) where: Base-Base interactions energy: -471.611 where: short stacking energy: -208.499 Base-Backbone interact. energy: 1.021 local terms energy: -226.964319 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -754.429787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.429787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.629787 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -171.466 Base-Backbone interact. energy: 0.234 local terms energy: -208.141288 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: -127.800 (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: 35 Temperature: 1.300000 Total energy: -715.550081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950081 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.998 local terms energy: -196.488351 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -591.107363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107363 (E_RNA) where: Base-Base interactions energy: -326.757 where: short stacking energy: -137.810 Base-Backbone interact. energy: 1.784 local terms energy: -176.134214 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1010.499321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.499321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.899321 (E_RNA) where: Base-Base interactions energy: -625.103 where: short stacking energy: -256.380 Base-Backbone interact. energy: -3.429 local terms energy: -252.368105 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -987.842665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.842665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.642665 (E_RNA) where: Base-Base interactions energy: -581.120 where: short stacking energy: -266.601 Base-Backbone interact. energy: -0.403 local terms energy: -273.119625 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -935.150121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.150121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.350121 (E_RNA) where: Base-Base interactions energy: -528.820 where: short stacking energy: -240.093 Base-Backbone interact. energy: -2.003 local terms energy: -267.527268 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -875.296268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.296268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.296268 (E_RNA) where: Base-Base interactions energy: -501.191 where: short stacking energy: -222.927 Base-Backbone interact. energy: -0.746 local terms energy: -238.359662 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -826.128878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.128878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.128878 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -183.965 Base-Backbone interact. energy: -1.704 local terms energy: -244.161615 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -802.674349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.674349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.874349 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -190.213 Base-Backbone interact. energy: -0.836 local terms energy: -232.281589 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -771.088040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.088040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.688040 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.928 local terms energy: -220.674515 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -804.388461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.388461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.388461 (E_RNA) where: Base-Base interactions energy: -462.674 where: short stacking energy: -185.446 Base-Backbone interact. energy: -0.125 local terms energy: -206.589285 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -615.278353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.278353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.478353 (E_RNA) where: Base-Base interactions energy: -343.180 where: short stacking energy: -146.861 Base-Backbone interact. energy: -1.206 local terms energy: -179.092764 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -735.442274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.442274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442274 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -169.005 Base-Backbone interact. energy: -1.763 local terms energy: -168.436816 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1003.062216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.062216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.462216 (E_RNA) where: Base-Base interactions energy: -609.398 where: short stacking energy: -252.479 Base-Backbone interact. energy: -2.769 local terms energy: -261.295010 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -64.611 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -962.915188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.915188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.115188 (E_RNA) where: Base-Base interactions energy: -552.700 where: short stacking energy: -259.585 Base-Backbone interact. energy: -1.048 local terms energy: -272.366691 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -78.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -955.092557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.092557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.092557 (E_RNA) where: Base-Base interactions energy: -568.497 where: short stacking energy: -240.941 Base-Backbone interact. energy: -1.206 local terms energy: -250.389092 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: -135.000 (S_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: 37 Temperature: 1.050000 Total energy: -872.539895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.539895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.739895 (E_RNA) where: Base-Base interactions energy: -491.416 where: short stacking energy: -217.124 Base-Backbone interact. energy: 1.815 local terms energy: -246.139139 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -841.213839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.213839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.213839 (E_RNA) where: Base-Base interactions energy: -479.261 where: short stacking energy: -213.977 Base-Backbone interact. energy: -0.632 local terms energy: -226.321357 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -806.809346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.809346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.009346 (E_RNA) where: Base-Base interactions energy: -448.187 where: short stacking energy: -189.983 Base-Backbone interact. energy: 1.275 local terms energy: -232.097026 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -781.984568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.984568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.584568 (E_RNA) where: Base-Base interactions energy: -460.922 where: short stacking energy: -189.297 Base-Backbone interact. energy: -1.351 local terms energy: -188.311701 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -828.883407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.883407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.683407 (E_RNA) where: Base-Base interactions energy: -462.256 where: short stacking energy: -194.115 Base-Backbone interact. energy: -2.189 local terms energy: -231.238446 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -634.987447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.987447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387447 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -154.055 Base-Backbone interact. energy: 0.538 local terms energy: -180.156851 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -751.508662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.508662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.308662 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -183.216 Base-Backbone interact. energy: -0.922 local terms energy: -189.163596 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: -124.200 (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: 38 Temperature: 0.900000 Total energy: -996.645007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.645007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.245007 (E_RNA) where: Base-Base interactions energy: -603.138 where: short stacking energy: -255.795 Base-Backbone interact. energy: 0.504 local terms energy: -262.610492 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: -131.400 (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: 38 Temperature: 0.950000 Total energy: -984.829589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.829589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.029589 (E_RNA) where: Base-Base interactions energy: -567.416 where: short stacking energy: -264.368 Base-Backbone interact. energy: -1.384 local terms energy: -279.228873 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -954.665906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.665906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.665906 (E_RNA) where: Base-Base interactions energy: -553.910 where: short stacking energy: -242.906 Base-Backbone interact. energy: -1.909 local terms energy: -263.846382 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: -135.000 (S_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: 38 Temperature: 1.050000 Total energy: -886.156148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.156148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.356148 (E_RNA) where: Base-Base interactions energy: -505.396 where: short stacking energy: -223.188 Base-Backbone interact. energy: -1.957 local terms energy: -242.002684 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -820.696645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.696645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.896645 (E_RNA) where: Base-Base interactions energy: -465.981 where: short stacking energy: -207.663 Base-Backbone interact. energy: 1.083 local terms energy: -218.998868 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -796.081983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.081983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.081983 (E_RNA) where: Base-Base interactions energy: -446.898 where: short stacking energy: -182.038 Base-Backbone interact. energy: -0.681 local terms energy: -213.503230 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -833.568624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.568624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.568624 (E_RNA) where: Base-Base interactions energy: -467.898 where: short stacking energy: -220.745 Base-Backbone interact. energy: -0.932 local terms energy: -229.738460 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -763.237108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.237108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.037108 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -191.121 Base-Backbone interact. energy: -0.669 local terms energy: -194.552253 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -760.614328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.614328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.814328 (E_RNA) where: Base-Base interactions energy: -451.271 where: short stacking energy: -171.021 Base-Backbone interact. energy: 2.692 local terms energy: -184.235066 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -597.164090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.564090 (E_RNA) where: Base-Base interactions energy: -337.655 where: short stacking energy: -138.248 Base-Backbone interact. energy: 0.926 local terms energy: -166.835336 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -990.242416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.242416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.842416 (E_RNA) where: Base-Base interactions energy: -597.184 where: short stacking energy: -246.189 Base-Backbone interact. energy: -1.771 local terms energy: -259.887092 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -983.392277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.392277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.592277 (E_RNA) where: Base-Base interactions energy: -566.874 where: short stacking energy: -244.711 Base-Backbone interact. energy: -1.384 local terms energy: -278.334655 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -966.792252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.792252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.592252 (E_RNA) where: Base-Base interactions energy: -568.957 where: short stacking energy: -253.275 Base-Backbone interact. energy: -0.141 local terms energy: -264.494136 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -874.951059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.951059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.151059 (E_RNA) where: Base-Base interactions energy: -507.678 where: short stacking energy: -218.659 Base-Backbone interact. energy: -0.607 local terms energy: -229.866787 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -843.965805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.965805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.565805 (E_RNA) where: Base-Base interactions energy: -472.845 where: short stacking energy: -194.325 Base-Backbone interact. energy: -0.491 local terms energy: -239.230235 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -869.298608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.298608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.498608 (E_RNA) where: Base-Base interactions energy: -506.270 where: short stacking energy: -223.061 Base-Backbone interact. energy: -0.305 local terms energy: -225.923236 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -811.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.895130 (E_RNA) where: Base-Base interactions energy: -478.763 where: short stacking energy: -198.540 Base-Backbone interact. energy: -1.204 local terms energy: -203.927601 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -784.381402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.381402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.581402 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -196.230 Base-Backbone interact. energy: -1.472 local terms energy: -216.006540 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -721.906749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.906749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906749 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.560 local terms energy: -194.173751 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -595.037442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.037442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437442 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -149.492 Base-Backbone interact. energy: 3.017 local terms energy: -162.954031 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1009.461827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.461827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.661827 (E_RNA) where: Base-Base interactions energy: -582.466 where: short stacking energy: -276.970 Base-Backbone interact. energy: -1.010 local terms energy: -289.185996 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -964.620692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.620692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.820692 (E_RNA) where: Base-Base interactions energy: -571.400 where: short stacking energy: -229.439 Base-Backbone interact. energy: 0.610 local terms energy: -266.030515 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -960.683326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.683326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.683326 (E_RNA) where: Base-Base interactions energy: -561.304 where: short stacking energy: -267.040 Base-Backbone interact. energy: -0.917 local terms energy: -263.462848 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: -135.000 (S_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: 40 Temperature: 1.050000 Total energy: -909.911629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.911629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.911629 (E_RNA) where: Base-Base interactions energy: -518.326 where: short stacking energy: -226.328 Base-Backbone interact. energy: -1.209 local terms energy: -255.376387 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -874.744350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.744350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.744350 (E_RNA) where: Base-Base interactions energy: -500.845 where: short stacking energy: -211.816 Base-Backbone interact. energy: -0.478 local terms energy: -238.421876 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -840.160264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.160264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.960264 (E_RNA) where: Base-Base interactions energy: -478.529 where: short stacking energy: -202.575 Base-Backbone interact. energy: -0.936 local terms energy: -227.494838 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -802.276386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.276386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.076386 (E_RNA) where: Base-Base interactions energy: -451.723 where: short stacking energy: -192.849 Base-Backbone interact. energy: -0.005 local terms energy: -217.348544 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -816.547068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.547068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.347068 (E_RNA) where: Base-Base interactions energy: -464.268 where: short stacking energy: -194.811 Base-Backbone interact. energy: -0.700 local terms energy: -218.379303 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -729.241632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.241632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.041632 (E_RNA) where: Base-Base interactions energy: -409.653 where: short stacking energy: -169.598 Base-Backbone interact. energy: 0.356 local terms energy: -195.745133 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -587.097603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.297603 (E_RNA) where: Base-Base interactions energy: -325.071 where: short stacking energy: -144.924 Base-Backbone interact. energy: 1.814 local terms energy: -172.041356 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1015.430009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.430009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.030009 (E_RNA) where: Base-Base interactions energy: -597.337 where: short stacking energy: -271.170 Base-Backbone interact. energy: -1.710 local terms energy: -284.982903 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -70.796 Dist. restrs. and SS energy: -131.400 (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: 41 Temperature: 0.950000 Total energy: -983.510556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.510556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.710556 (E_RNA) where: Base-Base interactions energy: -598.326 where: short stacking energy: -246.557 Base-Backbone interact. energy: -0.962 local terms energy: -256.422579 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -965.881495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.881495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.881495 (E_RNA) where: Base-Base interactions energy: -561.233 where: short stacking energy: -271.865 Base-Backbone interact. energy: 0.250 local terms energy: -269.898083 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -906.572258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.572258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.572258 (E_RNA) where: Base-Base interactions energy: -508.324 where: short stacking energy: -231.168 Base-Backbone interact. energy: -0.173 local terms energy: -263.075124 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -891.325869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.325869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.525869 (E_RNA) where: Base-Base interactions energy: -509.117 where: short stacking energy: -217.766 Base-Backbone interact. energy: -0.142 local terms energy: -245.266866 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -841.325410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.325410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.125410 (E_RNA) where: Base-Base interactions energy: -465.456 where: short stacking energy: -207.028 Base-Backbone interact. energy: -0.865 local terms energy: -241.804326 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -797.738720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.738720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.738720 (E_RNA) where: Base-Base interactions energy: -450.541 where: short stacking energy: -182.050 Base-Backbone interact. energy: -1.114 local terms energy: -211.083789 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -806.860869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.860869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.460869 (E_RNA) where: Base-Base interactions energy: -473.313 where: short stacking energy: -188.681 Base-Backbone interact. energy: 0.795 local terms energy: -202.942031 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -750.737733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.737733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.137733 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -161.201 Base-Backbone interact. energy: -1.342 local terms energy: -200.726481 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -593.622783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.622783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.622783 (E_RNA) where: Base-Base interactions energy: -323.717 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.497 local terms energy: -179.408722 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -987.037448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.037448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.637448 (E_RNA) where: Base-Base interactions energy: -600.619 where: short stacking energy: -244.690 Base-Backbone interact. energy: -2.122 local terms energy: -252.896789 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -45.833 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -996.448505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.448505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.448505 (E_RNA) where: Base-Base interactions energy: -593.132 where: short stacking energy: -263.427 Base-Backbone interact. energy: -1.270 local terms energy: -267.046782 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -942.723921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.723921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.523921 (E_RNA) where: Base-Base interactions energy: -544.724 where: short stacking energy: -249.931 Base-Backbone interact. energy: -1.320 local terms energy: -263.479896 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -61.861 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -894.658474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.658474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.258474 (E_RNA) where: Base-Base interactions energy: -530.905 where: short stacking energy: -240.388 Base-Backbone interact. energy: -0.477 local terms energy: -231.876908 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -824.195567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.195567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.795567 (E_RNA) where: Base-Base interactions energy: -479.527 where: short stacking energy: -214.697 Base-Backbone interact. energy: -0.668 local terms energy: -221.600598 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -866.062853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.062853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.262853 (E_RNA) where: Base-Base interactions energy: -477.264 where: short stacking energy: -207.744 Base-Backbone interact. energy: 0.336 local terms energy: -252.335273 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -807.975673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.975673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.375673 (E_RNA) where: Base-Base interactions energy: -471.822 where: short stacking energy: -197.015 Base-Backbone interact. energy: -1.275 local terms energy: -205.278503 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -794.730367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.730367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.130367 (E_RNA) where: Base-Base interactions energy: -452.946 where: short stacking energy: -181.735 Base-Backbone interact. energy: -0.509 local terms energy: -211.675419 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -751.657626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.657626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.857626 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -181.759 Base-Backbone interact. energy: -1.410 local terms energy: -186.680549 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -597.483618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.683618 (E_RNA) where: Base-Base interactions energy: -313.053 where: short stacking energy: -135.549 Base-Backbone interact. energy: 0.849 local terms energy: -193.479506 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1006.251947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.251947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.851947 (E_RNA) where: Base-Base interactions energy: -614.581 where: short stacking energy: -238.679 Base-Backbone interact. energy: -2.007 local terms energy: -258.263131 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -990.140884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.140884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.340884 (E_RNA) where: Base-Base interactions energy: -588.186 where: short stacking energy: -262.366 Base-Backbone interact. energy: -0.406 local terms energy: -264.748372 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -931.591305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.591305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.391305 (E_RNA) where: Base-Base interactions energy: -536.516 where: short stacking energy: -235.279 Base-Backbone interact. energy: -0.383 local terms energy: -261.492328 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -916.284198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.284198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.284198 (E_RNA) where: Base-Base interactions energy: -524.910 where: short stacking energy: -236.821 Base-Backbone interact. energy: -0.142 local terms energy: -256.232109 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -849.410048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.410048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.010048 (E_RNA) where: Base-Base interactions energy: -481.047 where: short stacking energy: -212.790 Base-Backbone interact. energy: 1.102 local terms energy: -238.064688 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -850.548561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.548561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.548561 (E_RNA) where: Base-Base interactions energy: -475.015 where: short stacking energy: -184.349 Base-Backbone interact. energy: -1.736 local terms energy: -238.798368 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -812.886839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.886839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.086839 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -186.593 Base-Backbone interact. energy: 0.537 local terms energy: -232.164357 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -759.918197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.918197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.518197 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -179.678 Base-Backbone interact. energy: 2.870 local terms energy: -194.531577 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -729.409132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.409132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809132 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -174.361 Base-Backbone interact. energy: 1.705 local terms energy: -204.518155 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -591.662779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.862779 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -124.945 Base-Backbone interact. energy: 0.832 local terms energy: -195.956026 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1011.886134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.886134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.086134 (E_RNA) where: Base-Base interactions energy: -585.703 where: short stacking energy: -264.092 Base-Backbone interact. energy: 2.372 local terms energy: -291.755040 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -72.645 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -978.735658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.735658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.135658 (E_RNA) where: Base-Base interactions energy: -605.804 where: short stacking energy: -226.332 Base-Backbone interact. energy: -1.234 local terms energy: -242.097730 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: -129.600 (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: 44 Temperature: 1.000000 Total energy: -935.642493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.642493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.842493 (E_RNA) where: Base-Base interactions energy: -527.287 where: short stacking energy: -231.202 Base-Backbone interact. energy: 1.848 local terms energy: -273.403037 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -915.750577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.750577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.950577 (E_RNA) where: Base-Base interactions energy: -553.353 where: short stacking energy: -247.496 Base-Backbone interact. energy: -0.953 local terms energy: -224.644946 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -843.691592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.691592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.891592 (E_RNA) where: Base-Base interactions energy: -460.564 where: short stacking energy: -206.106 Base-Backbone interact. energy: 0.285 local terms energy: -246.612931 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -845.033455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.033455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.033455 (E_RNA) where: Base-Base interactions energy: -510.234 where: short stacking energy: -199.605 Base-Backbone interact. energy: -0.858 local terms energy: -198.942420 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -783.310950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.310950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.910950 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -174.570 Base-Backbone interact. energy: 0.848 local terms energy: -213.081198 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -839.342691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.342691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.342691 (E_RNA) where: Base-Base interactions energy: -487.432 where: short stacking energy: -221.354 Base-Backbone interact. energy: 0.562 local terms energy: -217.472122 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -729.709033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.709033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309033 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -173.252 Base-Backbone interact. energy: 0.239 local terms energy: -181.548753 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -584.894079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894079 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -150.420 Base-Backbone interact. energy: 4.247 local terms energy: -157.034568 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: -90.000 (S_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: 45 Temperature: 0.900000 Total energy: -1007.542332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.542332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.742332 (E_RNA) where: Base-Base interactions energy: -593.887 where: short stacking energy: -251.637 Base-Backbone interact. energy: -0.873 local terms energy: -275.982897 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -985.037241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.037241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.637241 (E_RNA) where: Base-Base interactions energy: -606.258 where: short stacking energy: -239.810 Base-Backbone interact. energy: -1.086 local terms energy: -246.293746 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -931.654236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.654236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.654236 (E_RNA) where: Base-Base interactions energy: -541.096 where: short stacking energy: -256.453 Base-Backbone interact. energy: -2.031 local terms energy: -253.527477 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -64.306 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -900.686037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.686037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.686037 (E_RNA) where: Base-Base interactions energy: -512.288 where: short stacking energy: -228.637 Base-Backbone interact. energy: 0.508 local terms energy: -253.906598 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -848.711535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.711535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.911535 (E_RNA) where: Base-Base interactions energy: -475.067 where: short stacking energy: -216.995 Base-Backbone interact. energy: -1.482 local terms energy: -235.361664 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -844.755512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.755512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.355512 (E_RNA) where: Base-Base interactions energy: -504.112 where: short stacking energy: -194.474 Base-Backbone interact. energy: 0.341 local terms energy: -209.584146 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -766.688596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.688596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.488596 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.197 local terms energy: -185.191718 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -815.489055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.489055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.289055 (E_RNA) where: Base-Base interactions energy: -455.341 where: short stacking energy: -191.595 Base-Backbone interact. energy: -1.867 local terms energy: -225.081183 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -765.183747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.183747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.383747 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -186.117 Base-Backbone interact. energy: -1.225 local terms energy: -210.399324 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -613.913324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.913324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.913324 (E_RNA) where: Base-Base interactions energy: -342.620 where: short stacking energy: -151.383 Base-Backbone interact. energy: 0.679 local terms energy: -181.972682 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -999.327707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.327707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.927707 (E_RNA) where: Base-Base interactions energy: -615.165 where: short stacking energy: -236.124 Base-Backbone interact. energy: -2.979 local terms energy: -249.783224 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -980.154275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.154275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.354275 (E_RNA) where: Base-Base interactions energy: -561.460 where: short stacking energy: -250.161 Base-Backbone interact. energy: -0.739 local terms energy: -281.155565 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -927.270923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.270923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.070923 (E_RNA) where: Base-Base interactions energy: -535.597 where: short stacking energy: -238.180 Base-Backbone interact. energy: -0.717 local terms energy: -257.756200 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -902.436478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.436478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.436478 (E_RNA) where: Base-Base interactions energy: -524.096 where: short stacking energy: -232.373 Base-Backbone interact. energy: -0.606 local terms energy: -242.734655 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -871.247042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.247042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.447042 (E_RNA) where: Base-Base interactions energy: -510.080 where: short stacking energy: -217.384 Base-Backbone interact. energy: -0.735 local terms energy: -223.631731 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -830.604363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.604363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.204363 (E_RNA) where: Base-Base interactions energy: -476.313 where: short stacking energy: -204.219 Base-Backbone interact. energy: 2.642 local terms energy: -225.532996 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -829.444188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.444188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.644188 (E_RNA) where: Base-Base interactions energy: -479.442 where: short stacking energy: -198.708 Base-Backbone interact. energy: -0.617 local terms energy: -212.585268 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -761.647420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.647420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.047420 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -177.160 Base-Backbone interact. energy: -1.320 local terms energy: -188.764585 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -744.095051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.095051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.895051 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -173.469 Base-Backbone interact. energy: -1.744 local terms energy: -185.667616 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -590.580142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.980142 (E_RNA) where: Base-Base interactions energy: -316.992 where: short stacking energy: -136.692 Base-Backbone interact. energy: 0.763 local terms energy: -180.750872 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1009.403297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.403297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.203297 (E_RNA) where: Base-Base interactions energy: -613.436 where: short stacking energy: -244.258 Base-Backbone interact. energy: -0.714 local terms energy: -262.052726 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: -133.200 (S_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: -975.251614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.251614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.451614 (E_RNA) where: Base-Base interactions energy: -563.359 where: short stacking energy: -252.700 Base-Backbone interact. energy: -1.086 local terms energy: -274.006731 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -932.129762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.129762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.329762 (E_RNA) where: Base-Base interactions energy: -522.621 where: short stacking energy: -225.999 Base-Backbone interact. energy: -1.509 local terms energy: -271.199964 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -871.463355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.463355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.663355 (E_RNA) where: Base-Base interactions energy: -515.194 where: short stacking energy: -221.288 Base-Backbone interact. energy: -0.414 local terms energy: -219.054393 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -875.390736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.390736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.390736 (E_RNA) where: Base-Base interactions energy: -516.554 where: short stacking energy: -220.026 Base-Backbone interact. energy: -0.732 local terms energy: -223.105216 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -844.385167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.385167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.385167 (E_RNA) where: Base-Base interactions energy: -480.324 where: short stacking energy: -208.493 Base-Backbone interact. energy: -0.990 local terms energy: -228.070818 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -838.965277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.965277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.965277 (E_RNA) where: Base-Base interactions energy: -470.215 where: short stacking energy: -199.420 Base-Backbone interact. energy: -0.956 local terms energy: -232.793821 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -740.787842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.787842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.387842 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -162.467 Base-Backbone interact. energy: -2.538 local terms energy: -178.405293 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -736.298993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.298993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.498993 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -170.051 Base-Backbone interact. energy: 2.838 local terms energy: -185.646294 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -610.194628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.194628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.594628 (E_RNA) where: Base-Base interactions energy: -309.100 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.095 local terms energy: -198.399919 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1008.872870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.872870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.672870 (E_RNA) where: Base-Base interactions energy: -607.526 where: short stacking energy: -245.543 Base-Backbone interact. energy: 1.334 local terms energy: -269.481128 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: -133.200 (S_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: -965.664837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.664837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.664837 (E_RNA) where: Base-Base interactions energy: -572.852 where: short stacking energy: -251.675 Base-Backbone interact. energy: -0.031 local terms energy: -257.781596 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: -135.000 (S_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: 48 Temperature: 1.000000 Total energy: -906.815968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.815968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.815968 (E_RNA) where: Base-Base interactions energy: -537.513 where: short stacking energy: -219.657 Base-Backbone interact. energy: 1.545 local terms energy: -235.848136 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -893.933870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.933870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.933870 (E_RNA) where: Base-Base interactions energy: -512.877 where: short stacking energy: -216.686 Base-Backbone interact. energy: -0.748 local terms energy: -245.309138 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -59.205 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -898.828636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.828636 (E_RNA) where: Base-Base interactions energy: -523.303 where: short stacking energy: -223.553 Base-Backbone interact. energy: -0.722 local terms energy: -239.803193 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -860.511459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.711459 (E_RNA) where: Base-Base interactions energy: -480.436 where: short stacking energy: -215.496 Base-Backbone interact. energy: -1.940 local terms energy: -241.336264 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -819.365277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.365277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.165277 (E_RNA) where: Base-Base interactions energy: -471.295 where: short stacking energy: -203.103 Base-Backbone interact. energy: -1.647 local terms energy: -213.222847 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: -133.200 (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: 48 Temperature: 1.250000 Total energy: -745.404899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.404899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.604899 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -163.811 Base-Backbone interact. energy: -2.277 local terms energy: -201.772550 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: -127.800 (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: 48 Temperature: 1.300000 Total energy: -753.140085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.140085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.540085 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -178.343 Base-Backbone interact. energy: -1.088 local terms energy: -219.045943 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -618.577558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.577558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.977558 (E_RNA) where: Base-Base interactions energy: -338.570 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.989 local terms energy: -185.418870 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -998.550537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.550537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.150537 (E_RNA) where: Base-Base interactions energy: -599.709 where: short stacking energy: -246.217 Base-Backbone interact. energy: -2.218 local terms energy: -265.223513 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -995.794796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.794796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.994796 (E_RNA) where: Base-Base interactions energy: -594.539 where: short stacking energy: -261.960 Base-Backbone interact. energy: 0.469 local terms energy: -264.924842 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -925.948956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.948956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.148956 (E_RNA) where: Base-Base interactions energy: -540.614 where: short stacking energy: -217.756 Base-Backbone interact. energy: -1.060 local terms energy: -247.475021 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -907.723407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.723407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.923407 (E_RNA) where: Base-Base interactions energy: -518.522 where: short stacking energy: -247.692 Base-Backbone interact. energy: -0.405 local terms energy: -251.995626 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -68.768 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -888.886662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.886662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.686662 (E_RNA) where: Base-Base interactions energy: -514.481 where: short stacking energy: -219.970 Base-Backbone interact. energy: -1.189 local terms energy: -240.016841 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -846.065318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.065318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.265318 (E_RNA) where: Base-Base interactions energy: -461.986 where: short stacking energy: -203.635 Base-Backbone interact. energy: -1.162 local terms energy: -246.117574 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -826.505332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.505332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.905332 (E_RNA) where: Base-Base interactions energy: -464.204 where: short stacking energy: -201.000 Base-Backbone interact. energy: 1.741 local terms energy: -234.442185 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -767.641045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.641045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.241045 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -182.197 Base-Backbone interact. energy: 0.341 local terms energy: -223.494474 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -690.693607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.693607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693607 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -175.554 Base-Backbone interact. energy: -1.938 local terms energy: -168.218139 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -618.183902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.183902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.383902 (E_RNA) where: Base-Base interactions energy: -326.382 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.517 local terms energy: -190.484854 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1012.568975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.568975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.768975 (E_RNA) where: Base-Base interactions energy: -600.866 where: short stacking energy: -270.329 Base-Backbone interact. energy: -0.479 local terms energy: -274.423793 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -985.392360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.392360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.592360 (E_RNA) where: Base-Base interactions energy: -587.862 where: short stacking energy: -244.329 Base-Backbone interact. energy: -1.977 local terms energy: -267.753433 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -914.990639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.990639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.990639 (E_RNA) where: Base-Base interactions energy: -524.752 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.856 local terms energy: -254.382462 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: -135.000 (S_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: 50 Temperature: 1.050000 Total energy: -886.430127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.430127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.630127 (E_RNA) where: Base-Base interactions energy: -521.298 where: short stacking energy: -243.637 Base-Backbone interact. energy: -0.700 local terms energy: -227.631822 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -891.436406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.436406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.436406 (E_RNA) where: Base-Base interactions energy: -517.293 where: short stacking energy: -211.848 Base-Backbone interact. energy: -0.247 local terms energy: -238.896117 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -842.735842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.735842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.735842 (E_RNA) where: Base-Base interactions energy: -470.724 where: short stacking energy: -206.850 Base-Backbone interact. energy: 1.680 local terms energy: -238.691925 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -821.077114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.077114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.277114 (E_RNA) where: Base-Base interactions energy: -461.926 where: short stacking energy: -196.988 Base-Backbone interact. energy: -1.889 local terms energy: -220.461954 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -769.949179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.949179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.549179 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -177.686 Base-Backbone interact. energy: -1.911 local terms energy: -205.133870 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -697.508484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.508484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108484 (E_RNA) where: Base-Base interactions energy: -393.443 where: short stacking energy: -167.960 Base-Backbone interact. energy: 0.353 local terms energy: -182.018817 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -585.911471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.111471 (E_RNA) where: Base-Base interactions energy: -316.566 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.455 local terms energy: -168.090368 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -990.593367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.593367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.793367 (E_RNA) where: Base-Base interactions energy: -569.120 where: short stacking energy: -249.782 Base-Backbone interact. energy: -1.224 local terms energy: -283.449554 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -991.644524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.644524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.444524 (E_RNA) where: Base-Base interactions energy: -601.504 where: short stacking energy: -238.061 Base-Backbone interact. energy: -1.960 local terms energy: -254.981091 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -921.390870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.390870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.590870 (E_RNA) where: Base-Base interactions energy: -540.988 where: short stacking energy: -236.279 Base-Backbone interact. energy: 4.321 local terms energy: -247.923961 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -55.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -897.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.457869 (E_RNA) where: Base-Base interactions energy: -487.785 where: short stacking energy: -223.512 Base-Backbone interact. energy: -0.260 local terms energy: -274.413180 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -870.289923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.289923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.289923 (E_RNA) where: Base-Base interactions energy: -502.363 where: short stacking energy: -216.720 Base-Backbone interact. energy: 0.098 local terms energy: -233.024701 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -863.098245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.098245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.898245 (E_RNA) where: Base-Base interactions energy: -498.752 where: short stacking energy: -226.530 Base-Backbone interact. energy: 2.275 local terms energy: -233.421285 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -798.852013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.852013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.852013 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -182.953 Base-Backbone interact. energy: -0.614 local terms energy: -220.353079 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -772.442194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.442194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.442194 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -181.049 Base-Backbone interact. energy: 0.397 local terms energy: -222.372682 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -726.334508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.334508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734508 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.937 local terms energy: -196.480046 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -610.829441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.829441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229441 (E_RNA) where: Base-Base interactions energy: -323.810 where: short stacking energy: -152.261 Base-Backbone interact. energy: 0.822 local terms energy: -194.241099 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1000.331481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.331481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.931481 (E_RNA) where: Base-Base interactions energy: -602.221 where: short stacking energy: -235.537 Base-Backbone interact. energy: -0.189 local terms energy: -266.521557 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -979.116047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.116047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.316047 (E_RNA) where: Base-Base interactions energy: -589.276 where: short stacking energy: -245.708 Base-Backbone interact. energy: 0.130 local terms energy: -253.169783 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -929.626961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.626961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.826961 (E_RNA) where: Base-Base interactions energy: -547.263 where: short stacking energy: -238.022 Base-Backbone interact. energy: -0.314 local terms energy: -245.250042 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -888.847526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.847526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.647526 (E_RNA) where: Base-Base interactions energy: -503.085 where: short stacking energy: -232.002 Base-Backbone interact. energy: -0.309 local terms energy: -252.253698 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: -133.200 (S_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: 52 Temperature: 1.100000 Total energy: -865.410277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.410277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.410277 (E_RNA) where: Base-Base interactions energy: -504.112 where: short stacking energy: -205.186 Base-Backbone interact. energy: -2.060 local terms energy: -224.238677 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -858.481148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.481148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.281148 (E_RNA) where: Base-Base interactions energy: -473.577 where: short stacking energy: -210.670 Base-Backbone interact. energy: -1.486 local terms energy: -250.218199 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -802.554655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.554655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.354655 (E_RNA) where: Base-Base interactions energy: -452.027 where: short stacking energy: -197.352 Base-Backbone interact. energy: 0.984 local terms energy: -218.311495 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -743.592618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.592618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.992618 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.631 local terms energy: -206.999520 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -750.100214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.100214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.500214 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -163.391 Base-Backbone interact. energy: 1.180 local terms energy: -181.167754 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -597.801724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.201724 (E_RNA) where: Base-Base interactions energy: -330.295 where: short stacking energy: -150.575 Base-Backbone interact. energy: 1.615 local terms energy: -184.521721 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1013.967912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.967912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.567912 (E_RNA) where: Base-Base interactions energy: -624.059 where: short stacking energy: -249.572 Base-Backbone interact. energy: -2.699 local terms energy: -255.809021 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -69.322 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -977.947841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.947841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.147841 (E_RNA) where: Base-Base interactions energy: -578.667 where: short stacking energy: -256.273 Base-Backbone interact. energy: -2.977 local terms energy: -259.503687 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -914.392101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.392101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.192101 (E_RNA) where: Base-Base interactions energy: -548.760 where: short stacking energy: -232.233 Base-Backbone interact. energy: -0.992 local terms energy: -231.439337 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -892.274897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.274897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.474897 (E_RNA) where: Base-Base interactions energy: -509.110 where: short stacking energy: -222.229 Base-Backbone interact. energy: -0.988 local terms energy: -245.377003 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -870.077897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.077897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.277897 (E_RNA) where: Base-Base interactions energy: -490.515 where: short stacking energy: -215.487 Base-Backbone interact. energy: 2.558 local terms energy: -245.321537 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -844.900974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.900974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.700974 (E_RNA) where: Base-Base interactions energy: -463.469 where: short stacking energy: -212.618 Base-Backbone interact. energy: -0.834 local terms energy: -247.397605 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -806.085934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.085934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.485934 (E_RNA) where: Base-Base interactions energy: -451.910 where: short stacking energy: -179.627 Base-Backbone interact. energy: 0.209 local terms energy: -224.784554 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -768.783009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.783009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.183009 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -182.191 Base-Backbone interact. energy: 0.162 local terms energy: -208.598432 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -752.551132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.551132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.351132 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -185.882 Base-Backbone interact. energy: -0.751 local terms energy: -173.893892 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -577.214768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.614768 (E_RNA) where: Base-Base interactions energy: -311.592 where: short stacking energy: -123.076 Base-Backbone interact. energy: -1.688 local terms energy: -170.334288 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1027.660612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.660612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.460612 (E_RNA) where: Base-Base interactions energy: -630.882 where: short stacking energy: -242.680 Base-Backbone interact. energy: -1.100 local terms energy: -262.478858 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: -133.200 (S_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: 54 Temperature: 0.950000 Total energy: -978.138924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.138924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.338924 (E_RNA) where: Base-Base interactions energy: -576.744 where: short stacking energy: -249.693 Base-Backbone interact. energy: 0.535 local terms energy: -265.129339 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -921.245576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.245576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.245576 (E_RNA) where: Base-Base interactions energy: -539.917 where: short stacking energy: -210.563 Base-Backbone interact. energy: -0.451 local terms energy: -245.877034 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -906.132422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.132422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.332422 (E_RNA) where: Base-Base interactions energy: -508.643 where: short stacking energy: -231.865 Base-Backbone interact. energy: -0.334 local terms energy: -260.356275 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -847.941255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.941255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.941255 (E_RNA) where: Base-Base interactions energy: -464.679 where: short stacking energy: -202.123 Base-Backbone interact. energy: -0.464 local terms energy: -247.798568 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -857.456407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.456407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.256407 (E_RNA) where: Base-Base interactions energy: -503.363 where: short stacking energy: -204.444 Base-Backbone interact. energy: -2.381 local terms energy: -218.512661 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -829.392637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.392637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.392637 (E_RNA) where: Base-Base interactions energy: -471.901 where: short stacking energy: -211.712 Base-Backbone interact. energy: -0.209 local terms energy: -222.283119 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -780.517317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.517317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.317317 (E_RNA) where: Base-Base interactions energy: -448.032 where: short stacking energy: -176.229 Base-Backbone interact. energy: -1.957 local terms energy: -197.327546 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -747.263403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.263403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.663403 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -181.856 Base-Backbone interact. energy: -1.125 local terms energy: -205.942377 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -590.965983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.365983 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -117.593 Base-Backbone interact. energy: -2.322 local terms energy: -187.073911 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1014.518756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.518756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.318756 (E_RNA) where: Base-Base interactions energy: -611.761 where: short stacking energy: -250.206 Base-Backbone interact. energy: -1.697 local terms energy: -267.860924 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: -133.200 (S_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: 55 Temperature: 0.950000 Total energy: -964.913520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.913520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.713520 (E_RNA) where: Base-Base interactions energy: -566.806 where: short stacking energy: -248.207 Base-Backbone interact. energy: -0.627 local terms energy: -264.279832 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -918.576433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.576433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.576433 (E_RNA) where: Base-Base interactions energy: -530.491 where: short stacking energy: -225.807 Base-Backbone interact. energy: -0.427 local terms energy: -252.658652 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -921.018166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.018166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.218166 (E_RNA) where: Base-Base interactions energy: -534.373 where: short stacking energy: -233.199 Base-Backbone interact. energy: 1.023 local terms energy: -250.868763 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -877.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.725983 (E_RNA) where: Base-Base interactions energy: -494.177 where: short stacking energy: -220.390 Base-Backbone interact. energy: 2.757 local terms energy: -249.306203 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -828.238698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.238698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.038698 (E_RNA) where: Base-Base interactions energy: -478.397 where: short stacking energy: -214.063 Base-Backbone interact. energy: -0.443 local terms energy: -216.198306 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: -133.200 (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: 55 Temperature: 1.200000 Total energy: -847.822345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.822345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.022345 (E_RNA) where: Base-Base interactions energy: -482.911 where: short stacking energy: -197.166 Base-Backbone interact. energy: 0.842 local terms energy: -228.952795 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -751.503773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.503773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.903773 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -156.258 Base-Backbone interact. energy: 0.642 local terms energy: -186.580531 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -737.880635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.880635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680635 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.598 local terms energy: -191.975269 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -622.878394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.878394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.878394 (E_RNA) where: Base-Base interactions energy: -330.216 where: short stacking energy: -149.664 Base-Backbone interact. energy: 1.206 local terms energy: -203.867828 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1027.513953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.513953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.313953 (E_RNA) where: Base-Base interactions energy: -624.574 where: short stacking energy: -234.738 Base-Backbone interact. energy: -1.514 local terms energy: -268.225489 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: -133.200 (S_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: 56 Temperature: 0.950000 Total energy: -946.318639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.318639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.518639 (E_RNA) where: Base-Base interactions energy: -541.368 where: short stacking energy: -252.716 Base-Backbone interact. energy: -0.466 local terms energy: -267.685039 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -962.294257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.294257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.294257 (E_RNA) where: Base-Base interactions energy: -566.046 where: short stacking energy: -248.144 Base-Backbone interact. energy: -0.868 local terms energy: -260.379888 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -71.583 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -892.615560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.615560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.815560 (E_RNA) where: Base-Base interactions energy: -524.453 where: short stacking energy: -224.462 Base-Backbone interact. energy: -0.466 local terms energy: -230.895703 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -848.360666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.360666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.360666 (E_RNA) where: Base-Base interactions energy: -479.128 where: short stacking energy: -193.414 Base-Backbone interact. energy: -1.749 local terms energy: -232.482934 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -815.150949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.150949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.150949 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -180.441 Base-Backbone interact. energy: 2.473 local terms energy: -233.374060 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -860.513376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.513376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.513376 (E_RNA) where: Base-Base interactions energy: -485.820 where: short stacking energy: -225.351 Base-Backbone interact. energy: -0.250 local terms energy: -239.442545 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -764.887718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.887718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.887718 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -168.577 Base-Backbone interact. energy: 0.210 local terms energy: -204.539380 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -720.296450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.296450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696450 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.669 local terms energy: -205.811132 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -580.798558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998558 (E_RNA) where: Base-Base interactions energy: -319.050 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.196 local terms energy: -169.752328 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1002.214463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.214463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.014463 (E_RNA) where: Base-Base interactions energy: -620.077 where: short stacking energy: -245.324 Base-Backbone interact. energy: -0.651 local terms energy: -248.286634 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -984.635307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.635307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.435307 (E_RNA) where: Base-Base interactions energy: -568.588 where: short stacking energy: -250.883 Base-Backbone interact. energy: 2.639 local terms energy: -285.486866 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -79.753 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -934.196277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.196277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.796277 (E_RNA) where: Base-Base interactions energy: -554.138 where: short stacking energy: -237.990 Base-Backbone interact. energy: -0.785 local terms energy: -247.873318 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -896.204224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.204224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.404224 (E_RNA) where: Base-Base interactions energy: -523.160 where: short stacking energy: -224.148 Base-Backbone interact. energy: -0.735 local terms energy: -235.509535 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -838.866246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.866246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.066246 (E_RNA) where: Base-Base interactions energy: -469.954 where: short stacking energy: -207.924 Base-Backbone interact. energy: -0.917 local terms energy: -231.195314 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -866.594441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.594441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.594441 (E_RNA) where: Base-Base interactions energy: -491.537 where: short stacking energy: -215.553 Base-Backbone interact. energy: -0.697 local terms energy: -239.360669 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -827.800354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.800354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.800354 (E_RNA) where: Base-Base interactions energy: -452.904 where: short stacking energy: -194.424 Base-Backbone interact. energy: -0.363 local terms energy: -239.533219 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -765.032874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.032874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.232874 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -187.019 Base-Backbone interact. energy: -1.978 local terms energy: -207.142999 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: -127.800 (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: 57 Temperature: 1.300000 Total energy: -731.223474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.223474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623474 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -160.788 Base-Backbone interact. energy: 0.070 local terms energy: -188.931277 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -595.747195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.747195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.947195 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.958 local terms energy: -187.097331 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1004.909530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.909530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.309530 (E_RNA) where: Base-Base interactions energy: -611.859 where: short stacking energy: -231.624 Base-Backbone interact. energy: -1.887 local terms energy: -261.564101 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -970.407635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.407635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.407635 (E_RNA) where: Base-Base interactions energy: -564.602 where: short stacking energy: -260.733 Base-Backbone interact. energy: -2.750 local terms energy: -268.055801 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: -135.000 (S_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: -948.617582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.617582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.817582 (E_RNA) where: Base-Base interactions energy: -554.967 where: short stacking energy: -237.448 Base-Backbone interact. energy: 0.506 local terms energy: -257.356710 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -927.877316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.877316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.877316 (E_RNA) where: Base-Base interactions energy: -543.068 where: short stacking energy: -224.556 Base-Backbone interact. energy: -1.675 local terms energy: -248.134056 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -871.111417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.111417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.511417 (E_RNA) where: Base-Base interactions energy: -496.082 where: short stacking energy: -215.343 Base-Backbone interact. energy: 0.069 local terms energy: -245.498787 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -846.137218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.137218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.937218 (E_RNA) where: Base-Base interactions energy: -477.302 where: short stacking energy: -201.078 Base-Backbone interact. energy: -0.188 local terms energy: -235.447020 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -837.959235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.959235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.959235 (E_RNA) where: Base-Base interactions energy: -473.163 where: short stacking energy: -207.484 Base-Backbone interact. energy: 2.152 local terms energy: -240.948339 where: bonds (distance) C4'-P energy: -54.346 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: -126.000 (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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -766.960502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.960502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.360502 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -180.156 Base-Backbone interact. energy: -0.788 local terms energy: -200.386402 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -712.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.818948 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -160.988 Base-Backbone interact. energy: -1.398 local terms energy: -173.158368 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -608.754074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.754074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.154074 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -156.713 Base-Backbone interact. energy: -1.664 local terms energy: -166.561330 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1009.348328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.348328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.148328 (E_RNA) where: Base-Base interactions energy: -620.427 where: short stacking energy: -242.239 Base-Backbone interact. energy: 0.602 local terms energy: -256.323109 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -998.264611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.264611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.464611 (E_RNA) where: Base-Base interactions energy: -582.365 where: short stacking energy: -275.618 Base-Backbone interact. energy: -0.477 local terms energy: -278.623236 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -934.369999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.369999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.369999 (E_RNA) where: Base-Base interactions energy: -559.867 where: short stacking energy: -245.388 Base-Backbone interact. energy: -0.246 local terms energy: -239.256582 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -902.575324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.575324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.375324 (E_RNA) where: Base-Base interactions energy: -513.448 where: short stacking energy: -249.420 Base-Backbone interact. energy: -1.129 local terms energy: -254.798934 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -68.276 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -912.052863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.052863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.052863 (E_RNA) where: Base-Base interactions energy: -537.411 where: short stacking energy: -228.844 Base-Backbone interact. energy: -1.590 local terms energy: -238.051765 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -833.359473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.359473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.159473 (E_RNA) where: Base-Base interactions energy: -461.719 where: short stacking energy: -194.161 Base-Backbone interact. energy: -1.061 local terms energy: -237.379433 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: -133.200 (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: 59 Temperature: 1.200000 Total energy: -830.236389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.236389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.436389 (E_RNA) where: Base-Base interactions energy: -470.801 where: short stacking energy: -192.971 Base-Backbone interact. energy: -0.460 local terms energy: -222.175740 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -767.191570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.191570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.791570 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -182.180 Base-Backbone interact. energy: -2.085 local terms energy: -205.191041 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -725.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658084 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -174.539 Base-Backbone interact. energy: 1.109 local terms energy: -185.942576 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -582.581889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981889 (E_RNA) where: Base-Base interactions energy: -325.663 where: short stacking energy: -152.182 Base-Backbone interact. energy: -1.029 local terms energy: -162.289613 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1020.301059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.301059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.301059 (E_RNA) where: Base-Base interactions energy: -603.577 where: short stacking energy: -270.079 Base-Backbone interact. energy: -1.024 local terms energy: -280.699825 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -77.190 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -977.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.464135 (E_RNA) where: Base-Base interactions energy: -585.098 where: short stacking energy: -235.674 Base-Backbone interact. energy: -2.771 local terms energy: -258.595114 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -966.513962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.513962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.713962 (E_RNA) where: Base-Base interactions energy: -577.457 where: short stacking energy: -251.495 Base-Backbone interact. energy: -0.300 local terms energy: -251.957316 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -865.796933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.796933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.796933 (E_RNA) where: Base-Base interactions energy: -480.070 where: short stacking energy: -215.006 Base-Backbone interact. energy: -0.761 local terms energy: -249.965918 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -922.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.721154 (E_RNA) where: Base-Base interactions energy: -554.121 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.777 local terms energy: -232.823514 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -817.482186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.482186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.282186 (E_RNA) where: Base-Base interactions energy: -456.626 where: short stacking energy: -202.723 Base-Backbone interact. energy: 1.372 local terms energy: -229.027668 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: -133.200 (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: 60 Temperature: 1.200000 Total energy: -811.391648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.391648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.391648 (E_RNA) where: Base-Base interactions energy: -452.607 where: short stacking energy: -186.891 Base-Backbone interact. energy: -0.545 local terms energy: -223.240120 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -776.798321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.798321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.398321 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -180.503 Base-Backbone interact. energy: -0.092 local terms energy: -223.437794 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -722.722715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.722715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922715 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -148.205 Base-Backbone interact. energy: -1.347 local terms energy: -174.241383 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -598.445438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.645438 (E_RNA) where: Base-Base interactions energy: -313.231 where: short stacking energy: -143.483 Base-Backbone interact. energy: -1.139 local terms energy: -192.275069 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: -91.800 (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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1027.559638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.559638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.759638 (E_RNA) where: Base-Base interactions energy: -606.489 where: short stacking energy: -269.872 Base-Backbone interact. energy: -0.267 local terms energy: -284.003043 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -64.303 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -982.916533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.916533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.516533 (E_RNA) where: Base-Base interactions energy: -593.997 where: short stacking energy: -244.527 Base-Backbone interact. energy: -0.160 local terms energy: -257.359580 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -962.791922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.791922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.991922 (E_RNA) where: Base-Base interactions energy: -573.980 where: short stacking energy: -219.655 Base-Backbone interact. energy: -1.627 local terms energy: -250.384619 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -946.457872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.457872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.457872 (E_RNA) where: Base-Base interactions energy: -559.568 where: short stacking energy: -217.980 Base-Backbone interact. energy: -2.113 local terms energy: -249.776681 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -861.911501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.911501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.511501 (E_RNA) where: Base-Base interactions energy: -496.601 where: short stacking energy: -220.157 Base-Backbone interact. energy: -0.922 local terms energy: -232.988225 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -858.390619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.390619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.590619 (E_RNA) where: Base-Base interactions energy: -488.614 where: short stacking energy: -215.257 Base-Backbone interact. energy: -0.280 local terms energy: -232.697409 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -829.860734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.860734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.660734 (E_RNA) where: Base-Base interactions energy: -466.507 where: short stacking energy: -194.145 Base-Backbone interact. energy: 0.679 local terms energy: -230.832350 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: -133.200 (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: 61 Temperature: 1.250000 Total energy: -724.929099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.929099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729099 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.082 local terms energy: -197.965352 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -744.102026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.102026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.102026 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.316 local terms energy: -193.828555 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -572.701541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.701541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.901541 (E_RNA) where: Base-Base interactions energy: -312.721 where: short stacking energy: -126.481 Base-Backbone interact. energy: 0.795 local terms energy: -168.975705 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1007.358456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.358456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.758456 (E_RNA) where: Base-Base interactions energy: -595.236 where: short stacking energy: -253.231 Base-Backbone interact. energy: -1.067 local terms energy: -281.455602 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -62.313 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -988.337663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.337663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.337663 (E_RNA) where: Base-Base interactions energy: -580.000 where: short stacking energy: -260.330 Base-Backbone interact. energy: -1.738 local terms energy: -271.599522 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: -135.000 (S_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: 62 Temperature: 1.000000 Total energy: -975.947976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.947976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.947976 (E_RNA) where: Base-Base interactions energy: -579.483 where: short stacking energy: -243.361 Base-Backbone interact. energy: -0.569 local terms energy: -260.896142 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: -135.000 (S_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: -944.061101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.061101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.661101 (E_RNA) where: Base-Base interactions energy: -558.690 where: short stacking energy: -243.257 Base-Backbone interact. energy: -0.239 local terms energy: -253.731664 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -860.017359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.017359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.217359 (E_RNA) where: Base-Base interactions energy: -486.505 where: short stacking energy: -206.734 Base-Backbone interact. energy: -3.120 local terms energy: -233.592322 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -845.784459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.784459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.784459 (E_RNA) where: Base-Base interactions energy: -482.564 where: short stacking energy: -206.386 Base-Backbone interact. energy: -1.123 local terms energy: -227.097410 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -786.294658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.294658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.094658 (E_RNA) where: Base-Base interactions energy: -464.081 where: short stacking energy: -176.471 Base-Backbone interact. energy: -0.224 local terms energy: -188.790108 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: -133.200 (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: 62 Temperature: 1.250000 Total energy: -749.121380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.121380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.121380 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -179.222 Base-Backbone interact. energy: -0.795 local terms energy: -198.097121 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -762.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.454349 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -173.655 Base-Backbone interact. energy: -1.292 local terms energy: -193.542543 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -630.501465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.501465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701465 (E_RNA) where: Base-Base interactions energy: -337.871 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.812 local terms energy: -200.017528 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -983.324458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.324458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.124458 (E_RNA) where: Base-Base interactions energy: -592.596 where: short stacking energy: -235.330 Base-Backbone interact. energy: -1.067 local terms energy: -256.461181 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -969.147014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.147014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.347014 (E_RNA) where: Base-Base interactions energy: -566.089 where: short stacking energy: -263.713 Base-Backbone interact. energy: -2.477 local terms energy: -263.780909 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -966.315185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.315185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.515185 (E_RNA) where: Base-Base interactions energy: -586.778 where: short stacking energy: -244.524 Base-Backbone interact. energy: -1.129 local terms energy: -241.607566 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -945.181870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.181870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.181870 (E_RNA) where: Base-Base interactions energy: -547.474 where: short stacking energy: -245.968 Base-Backbone interact. energy: -1.422 local terms energy: -261.285819 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -874.315177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.315177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.315177 (E_RNA) where: Base-Base interactions energy: -498.617 where: short stacking energy: -209.057 Base-Backbone interact. energy: -1.526 local terms energy: -239.171734 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -848.930981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.930981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.930981 (E_RNA) where: Base-Base interactions energy: -478.087 where: short stacking energy: -221.555 Base-Backbone interact. energy: -0.401 local terms energy: -235.442135 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -820.358799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.358799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.358799 (E_RNA) where: Base-Base interactions energy: -465.691 where: short stacking energy: -197.650 Base-Backbone interact. energy: -0.529 local terms energy: -219.139442 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -770.633021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.633021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.433021 (E_RNA) where: Base-Base interactions energy: -454.049 where: short stacking energy: -181.595 Base-Backbone interact. energy: -0.211 local terms energy: -183.172771 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -732.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603370 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -167.193 Base-Backbone interact. energy: 1.362 local terms energy: -191.504538 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -602.408226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.808226 (E_RNA) where: Base-Base interactions energy: -332.632 where: short stacking energy: -150.586 Base-Backbone interact. energy: -1.183 local terms energy: -174.993548 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -989.750002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.750002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.550002 (E_RNA) where: Base-Base interactions energy: -591.270 where: short stacking energy: -242.210 Base-Backbone interact. energy: 0.528 local terms energy: -265.808613 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -967.813262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.813262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.613262 (E_RNA) where: Base-Base interactions energy: -566.358 where: short stacking energy: -260.790 Base-Backbone interact. energy: -0.765 local terms energy: -267.490812 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -976.233803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.233803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.233803 (E_RNA) where: Base-Base interactions energy: -574.051 where: short stacking energy: -229.829 Base-Backbone interact. energy: -0.550 local terms energy: -266.633366 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -924.159587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.159587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.359587 (E_RNA) where: Base-Base interactions energy: -522.430 where: short stacking energy: -220.799 Base-Backbone interact. energy: -0.908 local terms energy: -264.022369 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -866.788432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.788432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.388432 (E_RNA) where: Base-Base interactions energy: -489.036 where: short stacking energy: -216.307 Base-Backbone interact. energy: -0.379 local terms energy: -245.973364 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -866.540945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.540945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.740945 (E_RNA) where: Base-Base interactions energy: -501.561 where: short stacking energy: -204.929 Base-Backbone interact. energy: -1.257 local terms energy: -226.923049 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -808.232036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.232036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.232036 (E_RNA) where: Base-Base interactions energy: -455.120 where: short stacking energy: -186.224 Base-Backbone interact. energy: -0.392 local terms energy: -217.719652 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -754.151378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.151378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.351378 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -161.329 Base-Backbone interact. energy: 0.597 local terms energy: -208.503298 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -744.461243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.461243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.661243 (E_RNA) where: Base-Base interactions energy: -444.597 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.106 local terms energy: -162.958180 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -606.669171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.669171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.869171 (E_RNA) where: Base-Base interactions energy: -343.831 where: short stacking energy: -153.205 Base-Backbone interact. energy: -1.030 local terms energy: -170.008925 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -985.368631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.368631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.168631 (E_RNA) where: Base-Base interactions energy: -597.974 where: short stacking energy: -226.673 Base-Backbone interact. energy: -0.909 local terms energy: -253.285851 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: -133.200 (S_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: 65 Temperature: 0.950000 Total energy: -987.670748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.670748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.870748 (E_RNA) where: Base-Base interactions energy: -593.279 where: short stacking energy: -239.680 Base-Backbone interact. energy: -1.298 local terms energy: -256.293545 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -954.655735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.655735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.655735 (E_RNA) where: Base-Base interactions energy: -560.758 where: short stacking energy: -249.410 Base-Backbone interact. energy: -0.060 local terms energy: -258.837567 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -941.683463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.683463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.883463 (E_RNA) where: Base-Base interactions energy: -543.188 where: short stacking energy: -246.033 Base-Backbone interact. energy: 0.685 local terms energy: -262.380537 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -879.697693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.697693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.897693 (E_RNA) where: Base-Base interactions energy: -498.040 where: short stacking energy: -232.725 Base-Backbone interact. energy: 0.292 local terms energy: -245.150137 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -846.700074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.700074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.500074 (E_RNA) where: Base-Base interactions energy: -487.539 where: short stacking energy: -196.573 Base-Backbone interact. energy: 2.155 local terms energy: -228.116284 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: -133.200 (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: 65 Temperature: 1.200000 Total energy: -811.652629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.652629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.452629 (E_RNA) where: Base-Base interactions energy: -470.406 where: short stacking energy: -211.127 Base-Backbone interact. energy: -1.412 local terms energy: -206.634318 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: -133.200 (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: 65 Temperature: 1.250000 Total energy: -756.466774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.466774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.466774 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.916 local terms energy: -189.446484 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -755.749425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.749425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.149425 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.571 local terms energy: -202.551172 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -599.348245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.548245 (E_RNA) where: Base-Base interactions energy: -305.081 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.800 local terms energy: -203.267169 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1012.281620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.281620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.281620 (E_RNA) where: Base-Base interactions energy: -617.155 where: short stacking energy: -258.084 Base-Backbone interact. energy: 0.319 local terms energy: -260.445719 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -971.667435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.667435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.267435 (E_RNA) where: Base-Base interactions energy: -597.799 where: short stacking energy: -243.086 Base-Backbone interact. energy: -2.354 local terms energy: -240.114631 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -929.220532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.220532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.420532 (E_RNA) where: Base-Base interactions energy: -549.844 where: short stacking energy: -231.816 Base-Backbone interact. energy: -0.613 local terms energy: -241.963524 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -923.489732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.489732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.489732 (E_RNA) where: Base-Base interactions energy: -550.797 where: short stacking energy: -244.670 Base-Backbone interact. energy: 0.967 local terms energy: -238.660005 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -867.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.704969 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -216.051 Base-Backbone interact. energy: -0.168 local terms energy: -235.183384 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -842.373508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.373508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.373508 (E_RNA) where: Base-Base interactions energy: -463.333 where: short stacking energy: -198.259 Base-Backbone interact. energy: -0.394 local terms energy: -243.646077 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -826.572086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.572086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.772086 (E_RNA) where: Base-Base interactions energy: -469.869 where: short stacking energy: -188.965 Base-Backbone interact. energy: -1.456 local terms energy: -218.446198 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -752.513889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.513889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.513889 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -169.989 Base-Backbone interact. energy: -1.646 local terms energy: -198.418729 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -756.258959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.258959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.258959 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -166.818 Base-Backbone interact. energy: -3.945 local terms energy: -194.620721 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -599.810513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.810513 (E_RNA) where: Base-Base interactions energy: -323.325 where: short stacking energy: -139.646 Base-Backbone interact. energy: 1.212 local terms energy: -187.697230 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: -90.000 (S_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: 67 Temperature: 0.900000 Total energy: -999.154334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.154334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.354334 (E_RNA) where: Base-Base interactions energy: -601.134 where: short stacking energy: -246.315 Base-Backbone interact. energy: 1.490 local terms energy: -262.710747 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -985.964186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.964186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.364186 (E_RNA) where: Base-Base interactions energy: -598.020 where: short stacking energy: -220.849 Base-Backbone interact. energy: -1.139 local terms energy: -257.205676 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -938.871230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.871230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.871230 (E_RNA) where: Base-Base interactions energy: -552.603 where: short stacking energy: -219.551 Base-Backbone interact. energy: -1.349 local terms energy: -249.919469 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -922.130885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.130885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.930885 (E_RNA) where: Base-Base interactions energy: -540.141 where: short stacking energy: -241.883 Base-Backbone interact. energy: -0.801 local terms energy: -247.989162 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -860.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.794762 (E_RNA) where: Base-Base interactions energy: -474.580 where: short stacking energy: -203.397 Base-Backbone interact. energy: -1.446 local terms energy: -247.769089 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -845.495723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.495723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.295723 (E_RNA) where: Base-Base interactions energy: -473.684 where: short stacking energy: -195.412 Base-Backbone interact. energy: -1.336 local terms energy: -237.275308 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -835.289195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.289195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.889195 (E_RNA) where: Base-Base interactions energy: -487.217 where: short stacking energy: -187.922 Base-Backbone interact. energy: 1.680 local terms energy: -218.352063 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -769.641220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.641220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.641220 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.373 local terms energy: -209.375379 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -747.077166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.077166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.477166 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -165.948 Base-Backbone interact. energy: -1.957 local terms energy: -202.428125 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -612.922012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.922012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.522012 (E_RNA) where: Base-Base interactions energy: -336.132 where: short stacking energy: -149.157 Base-Backbone interact. energy: -0.645 local terms energy: -180.745028 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: -95.400 (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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1011.214945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.214945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.214945 (E_RNA) where: Base-Base interactions energy: -595.700 where: short stacking energy: -260.206 Base-Backbone interact. energy: -2.783 local terms energy: -277.732051 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -988.760507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.760507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.160507 (E_RNA) where: Base-Base interactions energy: -599.973 where: short stacking energy: -232.046 Base-Backbone interact. energy: 2.463 local terms energy: -261.650690 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -939.385922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.385922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.385922 (E_RNA) where: Base-Base interactions energy: -548.055 where: short stacking energy: -232.607 Base-Backbone interact. energy: -1.943 local terms energy: -254.387580 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -903.538212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.538212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.538212 (E_RNA) where: Base-Base interactions energy: -519.504 where: short stacking energy: -226.396 Base-Backbone interact. energy: -1.592 local terms energy: -247.442194 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -857.774984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.774984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.374984 (E_RNA) where: Base-Base interactions energy: -501.131 where: short stacking energy: -213.567 Base-Backbone interact. energy: 0.486 local terms energy: -225.730210 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -866.147169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.147169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.747169 (E_RNA) where: Base-Base interactions energy: -495.408 where: short stacking energy: -205.505 Base-Backbone interact. energy: -0.688 local terms energy: -238.651494 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: -131.400 (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: 68 Temperature: 1.200000 Total energy: -842.301747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.301747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.901747 (E_RNA) where: Base-Base interactions energy: -490.359 where: short stacking energy: -226.735 Base-Backbone interact. energy: -0.337 local terms energy: -220.205178 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -751.357831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.357831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.757831 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -182.573 Base-Backbone interact. energy: -0.164 local terms energy: -182.990930 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -740.742652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.742652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.942652 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.230 local terms energy: -188.474153 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -609.536799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.536799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936799 (E_RNA) where: Base-Base interactions energy: -329.241 where: short stacking energy: -153.332 Base-Backbone interact. energy: 3.752 local terms energy: -190.447953 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1018.628356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.628356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.628356 (E_RNA) where: Base-Base interactions energy: -614.810 where: short stacking energy: -258.422 Base-Backbone interact. energy: 1.563 local terms energy: -270.382104 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -995.902109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.902109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.702109 (E_RNA) where: Base-Base interactions energy: -610.825 where: short stacking energy: -233.927 Base-Backbone interact. energy: -1.729 local terms energy: -250.148174 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -944.451053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.451053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.651053 (E_RNA) where: Base-Base interactions energy: -563.361 where: short stacking energy: -222.870 Base-Backbone interact. energy: -0.811 local terms energy: -243.478700 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -934.675850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.675850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.675850 (E_RNA) where: Base-Base interactions energy: -553.059 where: short stacking energy: -230.316 Base-Backbone interact. energy: -1.713 local terms energy: -244.903583 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -885.238990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.238990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.038990 (E_RNA) where: Base-Base interactions energy: -515.303 where: short stacking energy: -215.023 Base-Backbone interact. energy: -2.653 local terms energy: -234.082810 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -855.618992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.618992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.618992 (E_RNA) where: Base-Base interactions energy: -485.435 where: short stacking energy: -217.805 Base-Backbone interact. energy: -2.105 local terms energy: -233.079000 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -843.155636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.155636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.755636 (E_RNA) where: Base-Base interactions energy: -480.508 where: short stacking energy: -213.267 Base-Backbone interact. energy: -1.182 local terms energy: -230.065622 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -760.676637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.676637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.676637 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.598 local terms energy: -200.442938 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -743.902430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.902430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.902430 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -160.378 Base-Backbone interact. energy: -2.422 local terms energy: -193.809382 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -654.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279666 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.334 local terms energy: -179.293545 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1015.659151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.659151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.659151 (E_RNA) where: Base-Base interactions energy: -604.935 where: short stacking energy: -249.152 Base-Backbone interact. energy: -1.524 local terms energy: -274.200716 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -996.040102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.040102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.640102 (E_RNA) where: Base-Base interactions energy: -601.441 where: short stacking energy: -236.984 Base-Backbone interact. energy: -2.399 local terms energy: -260.800436 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -983.133189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.133189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.333189 (E_RNA) where: Base-Base interactions energy: -580.274 where: short stacking energy: -244.998 Base-Backbone interact. energy: -0.690 local terms energy: -265.369061 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -70.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -920.961953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.961953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.161953 (E_RNA) where: Base-Base interactions energy: -533.602 where: short stacking energy: -214.284 Base-Backbone interact. energy: 0.687 local terms energy: -251.246985 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -870.831035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.831035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.631035 (E_RNA) where: Base-Base interactions energy: -507.631 where: short stacking energy: -214.071 Base-Backbone interact. energy: -1.020 local terms energy: -228.979341 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -64.860 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -853.322738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.322738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.122738 (E_RNA) where: Base-Base interactions energy: -477.448 where: short stacking energy: -212.556 Base-Backbone interact. energy: 0.859 local terms energy: -243.533802 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -842.616519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.616519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.416519 (E_RNA) where: Base-Base interactions energy: -472.216 where: short stacking energy: -211.614 Base-Backbone interact. energy: -0.580 local terms energy: -236.621137 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -745.797720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.797720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.397720 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -164.749 Base-Backbone interact. energy: 1.158 local terms energy: -204.983049 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -757.216976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.216976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.216976 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -177.274 Base-Backbone interact. energy: 0.725 local terms energy: -204.569484 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -601.768943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.768943 (E_RNA) where: Base-Base interactions energy: -342.396 where: short stacking energy: -152.143 Base-Backbone interact. energy: 1.277 local terms energy: -170.649553 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: -90.000 (S_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: 71 Temperature: 0.900000 Total energy: -1010.495607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.495607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.695607 (E_RNA) where: Base-Base interactions energy: -617.612 where: short stacking energy: -256.760 Base-Backbone interact. energy: -1.220 local terms energy: -254.863676 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1002.580590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.580590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.180590 (E_RNA) where: Base-Base interactions energy: -607.131 where: short stacking energy: -230.556 Base-Backbone interact. energy: -0.353 local terms energy: -263.696572 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -965.188033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.188033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.988033 (E_RNA) where: Base-Base interactions energy: -581.698 where: short stacking energy: -248.767 Base-Backbone interact. energy: -0.307 local terms energy: -249.982788 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -918.274331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.274331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.474331 (E_RNA) where: Base-Base interactions energy: -543.622 where: short stacking energy: -222.320 Base-Backbone interact. energy: -0.740 local terms energy: -237.112155 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -867.976802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.976802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.176802 (E_RNA) where: Base-Base interactions energy: -498.825 where: short stacking energy: -210.103 Base-Backbone interact. energy: 1.474 local terms energy: -233.826285 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -852.034091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.034091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.834091 (E_RNA) where: Base-Base interactions energy: -486.962 where: short stacking energy: -216.042 Base-Backbone interact. energy: 0.744 local terms energy: -232.615676 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -828.205372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.205372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.205372 (E_RNA) where: Base-Base interactions energy: -460.507 where: short stacking energy: -205.874 Base-Backbone interact. energy: -0.563 local terms energy: -241.135367 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: -126.000 (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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -752.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.899325 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -171.428 Base-Backbone interact. energy: 0.884 local terms energy: -206.517117 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -738.925665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.925665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125665 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.291 local terms energy: -187.485851 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -593.418746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.818746 (E_RNA) where: Base-Base interactions energy: -308.863 where: short stacking energy: -146.660 Base-Backbone interact. energy: -2.692 local terms energy: -197.263681 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1005.870885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.870885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.470885 (E_RNA) where: Base-Base interactions energy: -609.263 where: short stacking energy: -233.013 Base-Backbone interact. energy: -1.640 local terms energy: -263.567637 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -991.061944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.061944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.061944 (E_RNA) where: Base-Base interactions energy: -588.666 where: short stacking energy: -244.136 Base-Backbone interact. energy: -1.212 local terms energy: -266.184465 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: -135.000 (S_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: 72 Temperature: 1.000000 Total energy: -966.429458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.429458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.429458 (E_RNA) where: Base-Base interactions energy: -563.763 where: short stacking energy: -237.180 Base-Backbone interact. energy: 0.877 local terms energy: -268.544245 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -926.871751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.871751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.071751 (E_RNA) where: Base-Base interactions energy: -517.417 where: short stacking energy: -236.101 Base-Backbone interact. energy: -1.371 local terms energy: -271.283705 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -881.934146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.934146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.934146 (E_RNA) where: Base-Base interactions energy: -481.287 where: short stacking energy: -209.316 Base-Backbone interact. energy: -1.291 local terms energy: -264.356044 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -836.120892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.120892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.920892 (E_RNA) where: Base-Base interactions energy: -463.517 where: short stacking energy: -192.654 Base-Backbone interact. energy: 0.307 local terms energy: -239.711296 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -824.785814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.785814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.985814 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -180.790 Base-Backbone interact. energy: -1.101 local terms energy: -249.508447 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -751.838791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.838791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.438791 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -171.329 Base-Backbone interact. energy: 2.046 local terms energy: -202.784500 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -704.141182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.141182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741182 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -147.819 Base-Backbone interact. energy: 1.036 local terms energy: -175.106039 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -585.316736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516736 (E_RNA) where: Base-Base interactions energy: -312.416 where: short stacking energy: -145.607 Base-Backbone interact. energy: 0.187 local terms energy: -181.286852 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -996.570127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.570127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.170127 (E_RNA) where: Base-Base interactions energy: -590.307 where: short stacking energy: -245.634 Base-Backbone interact. energy: -0.641 local terms energy: -274.221875 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1001.554548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.554548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.754548 (E_RNA) where: Base-Base interactions energy: -582.732 where: short stacking energy: -240.462 Base-Backbone interact. energy: -1.618 local terms energy: -280.405064 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -964.370404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.370404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.570404 (E_RNA) where: Base-Base interactions energy: -575.663 where: short stacking energy: -236.302 Base-Backbone interact. energy: -1.164 local terms energy: -250.743255 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -914.443414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.443414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.243414 (E_RNA) where: Base-Base interactions energy: -538.278 where: short stacking energy: -221.619 Base-Backbone interact. energy: -1.074 local terms energy: -241.891582 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: -133.200 (S_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: 73 Temperature: 1.100000 Total energy: -900.620064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.620064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.220064 (E_RNA) where: Base-Base interactions energy: -509.123 where: short stacking energy: -220.512 Base-Backbone interact. energy: -3.504 local terms energy: -256.593353 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -853.095839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.095839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.295839 (E_RNA) where: Base-Base interactions energy: -488.324 where: short stacking energy: -216.304 Base-Backbone interact. energy: 0.653 local terms energy: -228.624646 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -828.746152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.746152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.346152 (E_RNA) where: Base-Base interactions energy: -471.603 where: short stacking energy: -205.987 Base-Backbone interact. energy: -0.607 local terms energy: -225.136254 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -754.983238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.983238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.583238 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -167.001 Base-Backbone interact. energy: 0.290 local terms energy: -197.722854 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -729.160823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.160823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560823 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.820 local terms energy: -188.591970 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -618.676303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.676303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.676303 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -137.314 Base-Backbone interact. energy: -0.568 local terms energy: -183.028041 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: -108.000 (S_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: 74 Temperature: 0.900000 Total energy: -998.234964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.234964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.234964 (E_RNA) where: Base-Base interactions energy: -604.154 where: short stacking energy: -249.520 Base-Backbone interact. energy: 0.589 local terms energy: -259.669889 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -962.153207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.153207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.753207 (E_RNA) where: Base-Base interactions energy: -574.514 where: short stacking energy: -218.401 Base-Backbone interact. energy: 0.521 local terms energy: -256.759650 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -968.295090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.295090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.095090 (E_RNA) where: Base-Base interactions energy: -590.599 where: short stacking energy: -241.975 Base-Backbone interact. energy: 2.527 local terms energy: -247.023050 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -896.851509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.851509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.851509 (E_RNA) where: Base-Base interactions energy: -515.649 where: short stacking energy: -230.988 Base-Backbone interact. energy: -0.170 local terms energy: -246.032649 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -860.534616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.534616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.134616 (E_RNA) where: Base-Base interactions energy: -493.259 where: short stacking energy: -204.918 Base-Backbone interact. energy: -1.140 local terms energy: -234.735926 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -877.240683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.240683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.440683 (E_RNA) where: Base-Base interactions energy: -519.378 where: short stacking energy: -193.219 Base-Backbone interact. energy: -2.344 local terms energy: -218.718862 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -815.281617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.281617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.281617 (E_RNA) where: Base-Base interactions energy: -463.381 where: short stacking energy: -188.931 Base-Backbone interact. energy: 1.086 local terms energy: -217.986975 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -749.872610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.872610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.472610 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -180.851 Base-Backbone interact. energy: 2.614 local terms energy: -189.061535 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -746.596889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.596889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796889 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.512 local terms energy: -197.435634 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -632.173813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.173813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.773813 (E_RNA) where: Base-Base interactions energy: -330.027 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.043 local terms energy: -197.703843 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1001.384382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.384382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.184382 (E_RNA) where: Base-Base interactions energy: -599.775 where: short stacking energy: -254.557 Base-Backbone interact. energy: -2.688 local terms energy: -265.721605 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: -133.200 (S_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: 75 Temperature: 0.950000 Total energy: -976.088045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.088045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.088045 (E_RNA) where: Base-Base interactions energy: -581.489 where: short stacking energy: -244.004 Base-Backbone interact. energy: -0.379 local terms energy: -259.220401 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: -135.000 (S_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: 75 Temperature: 1.000000 Total energy: -964.592647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.592647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.192647 (E_RNA) where: Base-Base interactions energy: -577.795 where: short stacking energy: -212.496 Base-Backbone interact. energy: 0.353 local terms energy: -255.751217 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -894.744627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.744627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.344627 (E_RNA) where: Base-Base interactions energy: -514.003 where: short stacking energy: -221.283 Base-Backbone interact. energy: 0.917 local terms energy: -250.258530 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -869.229117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.229117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.629117 (E_RNA) where: Base-Base interactions energy: -483.372 where: short stacking energy: -198.991 Base-Backbone interact. energy: -0.393 local terms energy: -255.864207 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -845.568198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.568198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.768198 (E_RNA) where: Base-Base interactions energy: -471.834 where: short stacking energy: -207.780 Base-Backbone interact. energy: -0.240 local terms energy: -236.693819 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -837.569536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.569536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.369536 (E_RNA) where: Base-Base interactions energy: -470.294 where: short stacking energy: -190.017 Base-Backbone interact. energy: -0.874 local terms energy: -233.201193 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -786.606042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.606042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.406042 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -195.791 Base-Backbone interact. energy: -1.111 local terms energy: -218.277827 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -729.929399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.929399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929399 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.436 local terms energy: -185.723483 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -637.374300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.374300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.174300 (E_RNA) where: Base-Base interactions energy: -354.891 where: short stacking energy: -143.309 Base-Backbone interact. energy: -1.111 local terms energy: -175.172811 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1013.616927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.616927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.816927 (E_RNA) where: Base-Base interactions energy: -605.711 where: short stacking energy: -259.460 Base-Backbone interact. energy: -1.096 local terms energy: -270.009481 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -984.828746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.828746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.028746 (E_RNA) where: Base-Base interactions energy: -582.511 where: short stacking energy: -234.027 Base-Backbone interact. energy: -0.601 local terms energy: -264.917277 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -949.060623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.060623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.860623 (E_RNA) where: Base-Base interactions energy: -579.407 where: short stacking energy: -230.950 Base-Backbone interact. energy: -1.694 local terms energy: -234.759180 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -928.261807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.261807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.461807 (E_RNA) where: Base-Base interactions energy: -535.539 where: short stacking energy: -234.579 Base-Backbone interact. energy: -0.878 local terms energy: -255.044797 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -71.788 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -852.397194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.397194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.997194 (E_RNA) where: Base-Base interactions energy: -488.569 where: short stacking energy: -210.853 Base-Backbone interact. energy: 0.239 local terms energy: -232.667513 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -859.893182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.893182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.093182 (E_RNA) where: Base-Base interactions energy: -487.666 where: short stacking energy: -204.844 Base-Backbone interact. energy: 0.568 local terms energy: -235.995415 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -844.311484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.311484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.511484 (E_RNA) where: Base-Base interactions energy: -483.727 where: short stacking energy: -198.728 Base-Backbone interact. energy: -0.292 local terms energy: -223.492612 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -756.126280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.126280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.526280 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -172.976 Base-Backbone interact. energy: 0.019 local terms energy: -202.506417 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -715.488385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.488385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.688385 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -160.678 Base-Backbone interact. energy: -1.234 local terms energy: -183.027006 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -655.894424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.894424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694424 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -158.521 Base-Backbone interact. energy: 0.072 local terms energy: -177.648311 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1013.169842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.169842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.969842 (E_RNA) where: Base-Base interactions energy: -611.482 where: short stacking energy: -249.778 Base-Backbone interact. energy: -0.388 local terms energy: -268.100018 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -992.319475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.319475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.519475 (E_RNA) where: Base-Base interactions energy: -594.014 where: short stacking energy: -246.959 Base-Backbone interact. energy: 1.280 local terms energy: -262.785705 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -952.381572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.381572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.581572 (E_RNA) where: Base-Base interactions energy: -564.422 where: short stacking energy: -240.237 Base-Backbone interact. energy: -2.330 local terms energy: -257.830274 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -64.476 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -944.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.128649 (E_RNA) where: Base-Base interactions energy: -551.577 where: short stacking energy: -240.158 Base-Backbone interact. energy: -0.919 local terms energy: -260.632294 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -71.817 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -869.934333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.934333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.134333 (E_RNA) where: Base-Base interactions energy: -490.653 where: short stacking energy: -213.650 Base-Backbone interact. energy: -2.124 local terms energy: -240.357629 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -836.822579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.822579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.622579 (E_RNA) where: Base-Base interactions energy: -486.287 where: short stacking energy: -199.750 Base-Backbone interact. energy: -0.909 local terms energy: -216.426656 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -842.217669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.217669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.217669 (E_RNA) where: Base-Base interactions energy: -491.517 where: short stacking energy: -209.647 Base-Backbone interact. energy: -0.451 local terms energy: -215.249485 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -783.102024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.102024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.302024 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -176.675 Base-Backbone interact. energy: -2.362 local terms energy: -216.685550 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -719.133947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.133947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.333947 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -166.537 Base-Backbone interact. energy: -1.783 local terms energy: -192.594486 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -637.553030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.553030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153030 (E_RNA) where: Base-Base interactions energy: -354.283 where: short stacking energy: -147.123 Base-Backbone interact. energy: 0.043 local terms energy: -178.912748 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1012.523173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.523173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.523173 (E_RNA) where: Base-Base interactions energy: -611.641 where: short stacking energy: -243.371 Base-Backbone interact. energy: -2.953 local terms energy: -262.929165 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -971.466702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.466702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.666702 (E_RNA) where: Base-Base interactions energy: -574.243 where: short stacking energy: -238.056 Base-Backbone interact. energy: -0.996 local terms energy: -259.427297 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -964.814953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.814953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.214953 (E_RNA) where: Base-Base interactions energy: -582.350 where: short stacking energy: -242.018 Base-Backbone interact. energy: -0.104 local terms energy: -252.760623 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -892.329386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.329386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.529386 (E_RNA) where: Base-Base interactions energy: -507.753 where: short stacking energy: -215.371 Base-Backbone interact. energy: 0.653 local terms energy: -248.428948 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -872.902428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.902428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.902428 (E_RNA) where: Base-Base interactions energy: -483.599 where: short stacking energy: -213.841 Base-Backbone interact. energy: -1.412 local terms energy: -252.891356 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -818.380990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.380990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.380990 (E_RNA) where: Base-Base interactions energy: -459.945 where: short stacking energy: -191.847 Base-Backbone interact. energy: -0.501 local terms energy: -222.934310 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -843.246627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.246627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.446627 (E_RNA) where: Base-Base interactions energy: -477.961 where: short stacking energy: -209.272 Base-Backbone interact. energy: -0.832 local terms energy: -227.653060 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -737.532635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.532635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732635 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.213 local terms energy: -200.405294 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -725.424478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.424478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024478 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -178.070 Base-Backbone interact. energy: -0.425 local terms energy: -174.978649 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -654.215392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.215392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015392 (E_RNA) where: Base-Base interactions energy: -354.172 where: short stacking energy: -155.712 Base-Backbone interact. energy: -1.248 local terms energy: -192.595360 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1002.463381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.463381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.063381 (E_RNA) where: Base-Base interactions energy: -602.346 where: short stacking energy: -235.162 Base-Backbone interact. energy: -0.133 local terms energy: -268.584743 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -971.649131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.649131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.849131 (E_RNA) where: Base-Base interactions energy: -569.329 where: short stacking energy: -243.437 Base-Backbone interact. energy: -0.363 local terms energy: -265.157078 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -944.412149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.412149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.212149 (E_RNA) where: Base-Base interactions energy: -565.622 where: short stacking energy: -216.596 Base-Backbone interact. energy: -0.060 local terms energy: -245.530626 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -915.601757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.601757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.801757 (E_RNA) where: Base-Base interactions energy: -516.911 where: short stacking energy: -218.931 Base-Backbone interact. energy: 0.393 local terms energy: -262.283975 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -914.562857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.562857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.762857 (E_RNA) where: Base-Base interactions energy: -517.704 where: short stacking energy: -225.057 Base-Backbone interact. energy: -2.987 local terms energy: -257.072269 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -852.287376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.287376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.287376 (E_RNA) where: Base-Base interactions energy: -480.466 where: short stacking energy: -199.953 Base-Backbone interact. energy: -0.924 local terms energy: -235.896695 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -810.650795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.650795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.650795 (E_RNA) where: Base-Base interactions energy: -480.303 where: short stacking energy: -197.843 Base-Backbone interact. energy: 4.410 local terms energy: -199.757717 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -758.839270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.839270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.639270 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -182.650 Base-Backbone interact. energy: -0.908 local terms energy: -203.449392 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -725.986599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.986599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386599 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -161.716 Base-Backbone interact. energy: -1.404 local terms energy: -199.357676 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -645.059946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.059946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059946 (E_RNA) where: Base-Base interactions energy: -354.266 where: short stacking energy: -142.065 Base-Backbone interact. energy: -1.351 local terms energy: -181.443717 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: -108.000 (S_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: 80 Temperature: 0.900000 Total energy: -1022.789964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.789964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.989964 (E_RNA) where: Base-Base interactions energy: -618.379 where: short stacking energy: -257.206 Base-Backbone interact. energy: -1.450 local terms energy: -266.161316 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -981.930497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.930497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.130497 (E_RNA) where: Base-Base interactions energy: -565.329 where: short stacking energy: -247.856 Base-Backbone interact. energy: 1.010 local terms energy: -280.810927 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -73.168 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -967.137466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.137466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.737466 (E_RNA) where: Base-Base interactions energy: -577.805 where: short stacking energy: -231.613 Base-Backbone interact. energy: 0.042 local terms energy: -257.974520 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -897.489120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.489120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.289120 (E_RNA) where: Base-Base interactions energy: -502.750 where: short stacking energy: -211.075 Base-Backbone interact. energy: -2.022 local terms energy: -259.517215 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -871.712787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.712787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.712787 (E_RNA) where: Base-Base interactions energy: -502.243 where: short stacking energy: -222.247 Base-Backbone interact. energy: -0.465 local terms energy: -234.004842 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -821.708237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.708237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.508237 (E_RNA) where: Base-Base interactions energy: -455.927 where: short stacking energy: -189.787 Base-Backbone interact. energy: -1.239 local terms energy: -231.341672 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: -133.200 (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: 80 Temperature: 1.200000 Total energy: -799.502709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.502709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.302709 (E_RNA) where: Base-Base interactions energy: -466.367 where: short stacking energy: -196.140 Base-Backbone interact. energy: -1.329 local terms energy: -198.607164 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: -133.200 (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: 80 Temperature: 1.250000 Total energy: -771.207924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.207924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.207924 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.564 local terms energy: -208.804476 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -653.212921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.212921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.012921 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.792 local terms energy: -177.386577 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -706.256573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.256573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056573 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -161.021 Base-Backbone interact. energy: 3.855 local terms energy: -199.664020 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1007.562622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.562622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.562622 (E_RNA) where: Base-Base interactions energy: -602.142 where: short stacking energy: -239.153 Base-Backbone interact. energy: -0.537 local terms energy: -269.883497 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -992.117061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.117061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.917061 (E_RNA) where: Base-Base interactions energy: -593.316 where: short stacking energy: -242.654 Base-Backbone interact. energy: -1.911 local terms energy: -263.690390 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -958.491739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.491739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.691739 (E_RNA) where: Base-Base interactions energy: -560.374 where: short stacking energy: -243.931 Base-Backbone interact. energy: -0.231 local terms energy: -261.086679 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -900.135293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.135293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.135293 (E_RNA) where: Base-Base interactions energy: -519.950 where: short stacking energy: -215.831 Base-Backbone interact. energy: -0.312 local terms energy: -244.873912 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -888.490848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.490848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.690848 (E_RNA) where: Base-Base interactions energy: -510.433 where: short stacking energy: -215.007 Base-Backbone interact. energy: -0.170 local terms energy: -241.088551 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -837.291147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.291147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.491147 (E_RNA) where: Base-Base interactions energy: -472.960 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.749 local terms energy: -226.782750 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -799.382604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.382604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.182604 (E_RNA) where: Base-Base interactions energy: -439.512 where: short stacking energy: -184.252 Base-Backbone interact. energy: 4.166 local terms energy: -230.836934 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: -133.200 (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: 81 Temperature: 1.250000 Total energy: -738.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435076 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -168.925 Base-Backbone interact. energy: -1.046 local terms energy: -215.210464 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -706.539203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.539203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.739203 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.965 local terms energy: -182.495193 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -718.873706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.873706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673706 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.079 local terms energy: -196.410174 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: -124.200 (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: 82 Temperature: 0.900000 Total energy: -996.460220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.460220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.060220 (E_RNA) where: Base-Base interactions energy: -588.007 where: short stacking energy: -238.901 Base-Backbone interact. energy: -0.457 local terms energy: -276.595972 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -969.117670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.117670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.117670 (E_RNA) where: Base-Base interactions energy: -581.893 where: short stacking energy: -233.746 Base-Backbone interact. energy: -0.701 local terms energy: -251.522894 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: -135.000 (S_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: 82 Temperature: 1.000000 Total energy: -966.028709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.028709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.028709 (E_RNA) where: Base-Base interactions energy: -576.835 where: short stacking energy: -251.591 Base-Backbone interact. energy: -0.260 local terms energy: -253.933607 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -909.764115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.764115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.964115 (E_RNA) where: Base-Base interactions energy: -532.305 where: short stacking energy: -208.544 Base-Backbone interact. energy: 1.715 local terms energy: -242.374666 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -869.555501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.555501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.755501 (E_RNA) where: Base-Base interactions energy: -493.047 where: short stacking energy: -215.191 Base-Backbone interact. energy: 2.090 local terms energy: -241.798724 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -861.569097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.569097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.169097 (E_RNA) where: Base-Base interactions energy: -483.950 where: short stacking energy: -217.642 Base-Backbone interact. energy: -0.323 local terms energy: -245.895504 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -797.313019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.313019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.913019 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -169.650 Base-Backbone interact. energy: 1.435 local terms energy: -231.046076 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -771.236058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.236058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.236058 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -157.388 Base-Backbone interact. energy: -1.272 local terms energy: -214.875933 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -733.669144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.669144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.469144 (E_RNA) where: Base-Base interactions energy: -409.267 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.358 local terms energy: -190.844198 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -756.959796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.959796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.959796 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -149.213 Base-Backbone interact. energy: -1.931 local terms energy: -198.568290 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -997.103197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.103197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.303197 (E_RNA) where: Base-Base interactions energy: -603.182 where: short stacking energy: -242.311 Base-Backbone interact. energy: -1.264 local terms energy: -264.857155 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -978.301597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.301597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.301597 (E_RNA) where: Base-Base interactions energy: -573.540 where: short stacking energy: -248.189 Base-Backbone interact. energy: 0.153 local terms energy: -269.914662 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -71.896 Dist. restrs. and SS energy: -135.000 (S_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: 83 Temperature: 1.000000 Total energy: -937.475081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.475081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.475081 (E_RNA) where: Base-Base interactions energy: -555.708 where: short stacking energy: -215.347 Base-Backbone interact. energy: -0.335 local terms energy: -246.431968 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -60.140 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -889.675498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.675498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.275498 (E_RNA) where: Base-Base interactions energy: -503.895 where: short stacking energy: -216.131 Base-Backbone interact. energy: -1.200 local terms energy: -253.180259 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -914.999505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.999505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.999505 (E_RNA) where: Base-Base interactions energy: -542.172 where: short stacking energy: -221.941 Base-Backbone interact. energy: -0.060 local terms energy: -237.767818 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -847.391812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.391812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.191812 (E_RNA) where: Base-Base interactions energy: -479.912 where: short stacking energy: -215.217 Base-Backbone interact. energy: -3.319 local terms energy: -230.961137 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: -133.200 (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: 83 Temperature: 1.200000 Total energy: -784.649358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.649358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.249358 (E_RNA) where: Base-Base interactions energy: -457.622 where: short stacking energy: -190.261 Base-Backbone interact. energy: -0.620 local terms energy: -195.007440 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -741.559459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.559459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.159459 (E_RNA) where: Base-Base interactions energy: -418.100 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.933 local terms energy: -191.125917 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -729.510153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.510153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710153 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -164.250 Base-Backbone interact. energy: 0.572 local terms energy: -207.701171 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -755.774563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.774563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.774563 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.625 local terms energy: -189.232384 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: -135.000 (S_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: 84 Temperature: 0.900000 Total energy: -1015.283217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.283217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.283217 (E_RNA) where: Base-Base interactions energy: -595.088 where: short stacking energy: -266.301 Base-Backbone interact. energy: -0.726 local terms energy: -284.469201 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -972.202461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.202461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.802461 (E_RNA) where: Base-Base interactions energy: -596.202 where: short stacking energy: -233.541 Base-Backbone interact. energy: -1.115 local terms energy: -243.484655 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -957.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.081543 (E_RNA) where: Base-Base interactions energy: -572.178 where: short stacking energy: -239.194 Base-Backbone interact. energy: -0.932 local terms energy: -248.971211 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -867.381352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.381352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.181352 (E_RNA) where: Base-Base interactions energy: -486.260 where: short stacking energy: -206.947 Base-Backbone interact. energy: 1.440 local terms energy: -249.362098 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -880.634773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.634773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.634773 (E_RNA) where: Base-Base interactions energy: -511.034 where: short stacking energy: -211.560 Base-Backbone interact. energy: -0.548 local terms energy: -234.052458 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -856.381931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.381931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.381931 (E_RNA) where: Base-Base interactions energy: -489.256 where: short stacking energy: -227.132 Base-Backbone interact. energy: -0.792 local terms energy: -231.334261 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -806.704078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.704078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.904078 (E_RNA) where: Base-Base interactions energy: -461.119 where: short stacking energy: -196.903 Base-Backbone interact. energy: -0.343 local terms energy: -208.442369 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -758.721105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.721105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.321105 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -163.282 Base-Backbone interact. energy: -1.473 local terms energy: -218.751803 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -730.423899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.423899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623899 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -172.797 Base-Backbone interact. energy: 0.652 local terms energy: -181.325877 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -777.283916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.283916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.283916 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -167.998 Base-Backbone interact. energy: -1.211 local terms energy: -203.115416 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: -135.000 (S_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: 85 Temperature: 0.900000 Total energy: -1026.142133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.142133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.942133 (E_RNA) where: Base-Base interactions energy: -607.193 where: short stacking energy: -270.920 Base-Backbone interact. energy: -1.612 local terms energy: -284.137685 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: -133.200 (S_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: 85 Temperature: 0.950000 Total energy: -979.587751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.187751 (E_RNA) where: Base-Base interactions energy: -583.710 where: short stacking energy: -244.335 Base-Backbone interact. energy: -2.301 local terms energy: -262.176798 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -947.042213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.042213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.042213 (E_RNA) where: Base-Base interactions energy: -558.521 where: short stacking energy: -221.513 Base-Backbone interact. energy: -1.733 local terms energy: -251.788090 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -864.990842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.990842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.190842 (E_RNA) where: Base-Base interactions energy: -488.788 where: short stacking energy: -222.102 Base-Backbone interact. energy: -0.822 local terms energy: -238.580120 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -853.654330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.654330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.854330 (E_RNA) where: Base-Base interactions energy: -495.063 where: short stacking energy: -216.649 Base-Backbone interact. energy: -0.258 local terms energy: -221.533058 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -868.887533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.887533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.887533 (E_RNA) where: Base-Base interactions energy: -487.042 where: short stacking energy: -216.375 Base-Backbone interact. energy: -0.677 local terms energy: -246.167887 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -778.842331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.842331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.042331 (E_RNA) where: Base-Base interactions energy: -446.336 where: short stacking energy: -191.349 Base-Backbone interact. energy: 4.783 local terms energy: -209.488872 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -789.840504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.840504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.040504 (E_RNA) where: Base-Base interactions energy: -425.180 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.087 local terms energy: -227.773992 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: -136.800 (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: 85 Temperature: 1.300000 Total energy: -737.824374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.824374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.824374 (E_RNA) where: Base-Base interactions energy: -406.276 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.618 local terms energy: -204.930798 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -752.082281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.082281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.482281 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -177.143 Base-Backbone interact. energy: 0.833 local terms energy: -185.571140 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1013.540143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.540143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.340143 (E_RNA) where: Base-Base interactions energy: -604.810 where: short stacking energy: -273.723 Base-Backbone interact. energy: -1.211 local terms energy: -274.318764 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -75.133 Dist. restrs. and SS energy: -133.200 (S_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: 86 Temperature: 0.950000 Total energy: -985.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.239675 (E_RNA) where: Base-Base interactions energy: -602.987 where: short stacking energy: -236.445 Base-Backbone interact. energy: -1.080 local terms energy: -250.172814 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -950.808374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.808374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.008374 (E_RNA) where: Base-Base interactions energy: -581.031 where: short stacking energy: -244.699 Base-Backbone interact. energy: 0.166 local terms energy: -233.143771 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -896.995292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.995292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.195292 (E_RNA) where: Base-Base interactions energy: -506.112 where: short stacking energy: -221.158 Base-Backbone interact. energy: -1.559 local terms energy: -252.524603 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -881.238197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.238197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.238197 (E_RNA) where: Base-Base interactions energy: -492.763 where: short stacking energy: -221.514 Base-Backbone interact. energy: -0.391 local terms energy: -253.083633 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -856.905182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.905182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.105182 (E_RNA) where: Base-Base interactions energy: -492.898 where: short stacking energy: -229.172 Base-Backbone interact. energy: 1.538 local terms energy: -228.745172 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -798.329508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.329508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.129508 (E_RNA) where: Base-Base interactions energy: -463.667 where: short stacking energy: -193.172 Base-Backbone interact. energy: -0.860 local terms energy: -200.602669 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: -133.200 (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: 86 Temperature: 1.250000 Total energy: -747.676688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.676688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.876688 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -177.730 Base-Backbone interact. energy: -1.295 local terms energy: -203.682079 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -775.385530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.385530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.185530 (E_RNA) where: Base-Base interactions energy: -456.027 where: short stacking energy: -179.922 Base-Backbone interact. energy: 3.220 local terms energy: -189.378927 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -722.273112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.273112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273112 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -157.837 Base-Backbone interact. energy: -1.030 local terms energy: -186.587321 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: -126.000 (S_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: 87 Temperature: 0.900000 Total energy: -1018.654243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.654243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.854243 (E_RNA) where: Base-Base interactions energy: -597.488 where: short stacking energy: -254.388 Base-Backbone interact. energy: -0.973 local terms energy: -283.393392 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -77.346 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -998.181999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.181999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.581999 (E_RNA) where: Base-Base interactions energy: -611.606 where: short stacking energy: -233.863 Base-Backbone interact. energy: -0.785 local terms energy: -256.190546 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -971.853402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.853402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.053402 (E_RNA) where: Base-Base interactions energy: -581.464 where: short stacking energy: -236.939 Base-Backbone interact. energy: -1.454 local terms energy: -252.134653 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -896.507780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.507780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.707780 (E_RNA) where: Base-Base interactions energy: -516.336 where: short stacking energy: -233.141 Base-Backbone interact. energy: -0.077 local terms energy: -243.294819 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -854.842889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.842889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.642889 (E_RNA) where: Base-Base interactions energy: -493.857 where: short stacking energy: -220.757 Base-Backbone interact. energy: -1.230 local terms energy: -226.556140 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -836.351328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.351328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.151328 (E_RNA) where: Base-Base interactions energy: -489.018 where: short stacking energy: -212.516 Base-Backbone interact. energy: -0.507 local terms energy: -213.626012 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -845.370469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.370469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.370469 (E_RNA) where: Base-Base interactions energy: -494.565 where: short stacking energy: -214.341 Base-Backbone interact. energy: -1.171 local terms energy: -214.633909 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -772.613372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.613372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.613372 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -173.452 Base-Backbone interact. energy: 1.276 local terms energy: -193.754253 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -749.682824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.682824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.682824 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -169.314 Base-Backbone interact. energy: -2.041 local terms energy: -203.320748 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -709.720252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.720252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920252 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -156.124 Base-Backbone interact. energy: -1.666 local terms energy: -160.172634 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1028.957549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.957549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.757549 (E_RNA) where: Base-Base interactions energy: -604.725 where: short stacking energy: -268.947 Base-Backbone interact. energy: 0.180 local terms energy: -291.212388 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: -133.200 (S_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: 88 Temperature: 0.950000 Total energy: -983.181654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.181654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.781654 (E_RNA) where: Base-Base interactions energy: -596.830 where: short stacking energy: -217.255 Base-Backbone interact. energy: 0.262 local terms energy: -255.213158 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -972.957432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.957432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.957432 (E_RNA) where: Base-Base interactions energy: -584.895 where: short stacking energy: -237.060 Base-Backbone interact. energy: -1.304 local terms energy: -251.758418 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -901.121934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.121934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.721934 (E_RNA) where: Base-Base interactions energy: -512.304 where: short stacking energy: -222.317 Base-Backbone interact. energy: 0.947 local terms energy: -258.365439 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -57.833 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -865.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.159291 (E_RNA) where: Base-Base interactions energy: -486.069 where: short stacking energy: -219.091 Base-Backbone interact. energy: -0.569 local terms energy: -242.521432 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -815.603431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.603431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.403431 (E_RNA) where: Base-Base interactions energy: -475.271 where: short stacking energy: -203.793 Base-Backbone interact. energy: 0.349 local terms energy: -207.481745 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -847.332762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.332762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.732762 (E_RNA) where: Base-Base interactions energy: -472.599 where: short stacking energy: -202.767 Base-Backbone interact. energy: -0.678 local terms energy: -244.455349 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -800.494697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.494697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.494697 (E_RNA) where: Base-Base interactions energy: -454.193 where: short stacking energy: -181.461 Base-Backbone interact. energy: -1.860 local terms energy: -209.441999 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -747.998113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.998113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.998113 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -176.935 Base-Backbone interact. energy: 0.338 local terms energy: -190.163047 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -738.017937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.017937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.817937 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -158.615 Base-Backbone interact. energy: 0.231 local terms energy: -194.014227 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1010.747398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.747398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.547398 (E_RNA) where: Base-Base interactions energy: -591.200 where: short stacking energy: -263.874 Base-Backbone interact. energy: -0.976 local terms energy: -285.371319 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: -133.200 (S_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: -977.276079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.276079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.876079 (E_RNA) where: Base-Base interactions energy: -599.426 where: short stacking energy: -217.608 Base-Backbone interact. energy: -3.292 local terms energy: -243.157867 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -984.419841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.419841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.619841 (E_RNA) where: Base-Base interactions energy: -593.201 where: short stacking energy: -236.920 Base-Backbone interact. energy: -1.772 local terms energy: -252.646165 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -915.518983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.518983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.318983 (E_RNA) where: Base-Base interactions energy: -529.381 where: short stacking energy: -234.224 Base-Backbone interact. energy: -0.629 local terms energy: -252.308986 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -857.290967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.290967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.290967 (E_RNA) where: Base-Base interactions energy: -506.091 where: short stacking energy: -213.444 Base-Backbone interact. energy: -1.018 local terms energy: -215.182008 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -872.017671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.017671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.217671 (E_RNA) where: Base-Base interactions energy: -491.395 where: short stacking energy: -221.543 Base-Backbone interact. energy: -0.325 local terms energy: -243.497974 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -809.738190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.738190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.738190 (E_RNA) where: Base-Base interactions energy: -460.610 where: short stacking energy: -193.062 Base-Backbone interact. energy: -0.007 local terms energy: -214.120932 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -734.971245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571245 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -179.033 Base-Backbone interact. energy: -0.783 local terms energy: -191.212625 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -761.977487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.977487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.777487 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -174.857 Base-Backbone interact. energy: 0.965 local terms energy: -198.611478 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -730.335968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.335968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335968 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -160.917 Base-Backbone interact. energy: 4.835 local terms energy: -200.181395 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: -126.000 (S_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: 90 Temperature: 0.900000 Total energy: -1007.746795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.746795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.946795 (E_RNA) where: Base-Base interactions energy: -593.290 where: short stacking energy: -257.693 Base-Backbone interact. energy: -0.520 local terms energy: -277.137047 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -975.224606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.224606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.824606 (E_RNA) where: Base-Base interactions energy: -593.431 where: short stacking energy: -241.856 Base-Backbone interact. energy: -1.112 local terms energy: -249.281567 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -972.861834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.861834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.661834 (E_RNA) where: Base-Base interactions energy: -576.762 where: short stacking energy: -230.435 Base-Backbone interact. energy: -0.205 local terms energy: -262.695216 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -912.127188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.127188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.127188 (E_RNA) where: Base-Base interactions energy: -517.453 where: short stacking energy: -239.286 Base-Backbone interact. energy: -0.896 local terms energy: -258.778888 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -66.653 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -889.412951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.412951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.412951 (E_RNA) where: Base-Base interactions energy: -518.309 where: short stacking energy: -224.602 Base-Backbone interact. energy: -0.700 local terms energy: -235.404514 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -876.286248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.286248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.886248 (E_RNA) where: Base-Base interactions energy: -511.210 where: short stacking energy: -220.491 Base-Backbone interact. energy: -1.328 local terms energy: -232.347607 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -802.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.271778 (E_RNA) where: Base-Base interactions energy: -450.327 where: short stacking energy: -190.715 Base-Backbone interact. energy: -0.909 local terms energy: -214.035824 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -754.380150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.380150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.780150 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -177.804 Base-Backbone interact. energy: -1.275 local terms energy: -211.443386 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -759.956999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.956999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.156999 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.304 local terms energy: -214.699745 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -699.431750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.431750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231750 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.936 local terms energy: -191.290853 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -995.384543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.384543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.584543 (E_RNA) where: Base-Base interactions energy: -580.571 where: short stacking energy: -257.656 Base-Backbone interact. energy: -0.116 local terms energy: -277.897157 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -992.144479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.144479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.744479 (E_RNA) where: Base-Base interactions energy: -597.955 where: short stacking energy: -234.064 Base-Backbone interact. energy: -1.318 local terms energy: -261.471688 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -960.402483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.402483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.602483 (E_RNA) where: Base-Base interactions energy: -579.652 where: short stacking energy: -236.067 Base-Backbone interact. energy: 0.278 local terms energy: -244.228243 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -920.869402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.869402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.869402 (E_RNA) where: Base-Base interactions energy: -534.933 where: short stacking energy: -246.537 Base-Backbone interact. energy: -0.088 local terms energy: -250.848032 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -907.082930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.082930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.282930 (E_RNA) where: Base-Base interactions energy: -508.658 where: short stacking energy: -247.780 Base-Backbone interact. energy: -0.217 local terms energy: -261.408540 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -862.982015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.982015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.982015 (E_RNA) where: Base-Base interactions energy: -499.612 where: short stacking energy: -223.321 Base-Backbone interact. energy: -0.472 local terms energy: -227.897988 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -798.663753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.663753 (E_RNA) where: Base-Base interactions energy: -454.027 where: short stacking energy: -199.119 Base-Backbone interact. energy: -0.661 local terms energy: -208.975767 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -793.807843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.807843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.807843 (E_RNA) where: Base-Base interactions energy: -454.170 where: short stacking energy: -170.822 Base-Backbone interact. energy: 0.903 local terms energy: -205.540686 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -742.511276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.511276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.511276 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -178.832 Base-Backbone interact. energy: -1.169 local terms energy: -198.302683 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -708.438604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.438604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438604 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -155.739 Base-Backbone interact. energy: 1.122 local terms energy: -182.359186 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -995.415288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.415288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.215288 (E_RNA) where: Base-Base interactions energy: -593.398 where: short stacking energy: -250.143 Base-Backbone interact. energy: -2.084 local terms energy: -266.733200 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: -133.200 (S_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: 92 Temperature: 0.950000 Total energy: -987.876333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.876333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.076333 (E_RNA) where: Base-Base interactions energy: -576.881 where: short stacking energy: -255.444 Base-Backbone interact. energy: -1.507 local terms energy: -272.688189 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -937.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.998227 (E_RNA) where: Base-Base interactions energy: -529.394 where: short stacking energy: -245.312 Base-Backbone interact. energy: -1.105 local terms energy: -272.498616 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -61.655 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -931.530607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.530607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.530607 (E_RNA) where: Base-Base interactions energy: -552.390 where: short stacking energy: -220.782 Base-Backbone interact. energy: -0.506 local terms energy: -243.633961 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -884.008576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.008576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.208576 (E_RNA) where: Base-Base interactions energy: -501.265 where: short stacking energy: -221.087 Base-Backbone interact. energy: -2.239 local terms energy: -243.704127 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -876.788586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.788586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.588586 (E_RNA) where: Base-Base interactions energy: -496.595 where: short stacking energy: -219.530 Base-Backbone interact. energy: 6.535 local terms energy: -253.528497 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -828.617379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.617379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.217379 (E_RNA) where: Base-Base interactions energy: -506.098 where: short stacking energy: -206.099 Base-Backbone interact. energy: -0.716 local terms energy: -190.403676 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -786.047716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.047716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.247716 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -184.042 Base-Backbone interact. energy: -0.445 local terms energy: -214.701426 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: -136.800 (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: 92 Temperature: 1.300000 Total energy: -739.067320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.067320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267320 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.638 local terms energy: -195.046864 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -711.622559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.622559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.822559 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -161.594 Base-Backbone interact. energy: 0.304 local terms energy: -202.582693 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1019.484331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.484331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.084331 (E_RNA) where: Base-Base interactions energy: -602.709 where: short stacking energy: -251.676 Base-Backbone interact. energy: -0.569 local terms energy: -284.806605 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -952.621234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.621234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.821234 (E_RNA) where: Base-Base interactions energy: -543.786 where: short stacking energy: -252.804 Base-Backbone interact. energy: -1.078 local terms energy: -270.957239 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -974.041816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.041816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.841816 (E_RNA) where: Base-Base interactions energy: -578.028 where: short stacking energy: -239.179 Base-Backbone interact. energy: -1.221 local terms energy: -261.592188 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -937.151877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.151877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.351877 (E_RNA) where: Base-Base interactions energy: -565.125 where: short stacking energy: -232.739 Base-Backbone interact. energy: -1.007 local terms energy: -234.219011 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -877.614657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.614657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.614657 (E_RNA) where: Base-Base interactions energy: -498.741 where: short stacking energy: -210.712 Base-Backbone interact. energy: -1.082 local terms energy: -242.791310 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -861.185548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.185548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.185548 (E_RNA) where: Base-Base interactions energy: -500.954 where: short stacking energy: -214.921 Base-Backbone interact. energy: -0.189 local terms energy: -225.042622 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -821.069285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.069285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.269285 (E_RNA) where: Base-Base interactions energy: -472.884 where: short stacking energy: -176.780 Base-Backbone interact. energy: -1.364 local terms energy: -210.021786 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: -136.800 (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: 93 Temperature: 1.250000 Total energy: -785.615626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.615626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.615626 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -183.833 Base-Backbone interact. energy: -0.249 local terms energy: -209.965603 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -751.608602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.608602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.208602 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -171.178 Base-Backbone interact. energy: 0.641 local terms energy: -194.959703 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -715.581897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.581897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581897 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -174.735 Base-Backbone interact. energy: -1.288 local terms energy: -188.441700 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1021.378058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.378058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.378058 (E_RNA) where: Base-Base interactions energy: -616.657 where: short stacking energy: -244.283 Base-Backbone interact. energy: -3.095 local terms energy: -275.625538 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -947.163251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.163251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.163251 (E_RNA) where: Base-Base interactions energy: -547.941 where: short stacking energy: -250.529 Base-Backbone interact. energy: -1.455 local terms energy: -262.767313 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: -135.000 (S_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: 94 Temperature: 1.000000 Total energy: -945.035167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.035167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.235167 (E_RNA) where: Base-Base interactions energy: -555.148 where: short stacking energy: -246.480 Base-Backbone interact. energy: -1.261 local terms energy: -251.825563 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -934.047201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.047201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.247201 (E_RNA) where: Base-Base interactions energy: -561.943 where: short stacking energy: -244.111 Base-Backbone interact. energy: -0.100 local terms energy: -235.204102 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -873.678584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.678584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.678584 (E_RNA) where: Base-Base interactions energy: -506.095 where: short stacking energy: -214.560 Base-Backbone interact. energy: 0.354 local terms energy: -232.937170 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -868.221453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.221453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.821453 (E_RNA) where: Base-Base interactions energy: -495.560 where: short stacking energy: -216.578 Base-Backbone interact. energy: 0.047 local terms energy: -241.308458 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -781.958497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.958497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.158497 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -158.335 Base-Backbone interact. energy: -2.269 local terms energy: -231.535341 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -794.106100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.106100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.706100 (E_RNA) where: Base-Base interactions energy: -468.692 where: short stacking energy: -206.631 Base-Backbone interact. energy: -0.315 local terms energy: -193.699239 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -732.658354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.658354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.858354 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -166.547 Base-Backbone interact. energy: 0.103 local terms energy: -196.195692 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -724.894255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.894255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294255 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.516 local terms energy: -194.064804 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1028.028422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.028422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.828422 (E_RNA) where: Base-Base interactions energy: -633.273 where: short stacking energy: -249.618 Base-Backbone interact. energy: 1.452 local terms energy: -263.007487 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -965.510780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.510780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.310780 (E_RNA) where: Base-Base interactions energy: -565.973 where: short stacking energy: -261.866 Base-Backbone interact. energy: -1.338 local terms energy: -264.999921 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -74.073 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -976.846410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.846410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.046410 (E_RNA) where: Base-Base interactions energy: -588.888 where: short stacking energy: -259.356 Base-Backbone interact. energy: 0.776 local terms energy: -251.934633 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -914.790297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.790297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.990297 (E_RNA) where: Base-Base interactions energy: -532.364 where: short stacking energy: -226.462 Base-Backbone interact. energy: -0.862 local terms energy: -244.763477 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -870.431884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.431884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.631884 (E_RNA) where: Base-Base interactions energy: -510.500 where: short stacking energy: -201.758 Base-Backbone interact. energy: -0.820 local terms energy: -222.312046 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -863.486655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.486655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.486655 (E_RNA) where: Base-Base interactions energy: -498.804 where: short stacking energy: -213.242 Base-Backbone interact. energy: 0.020 local terms energy: -229.702538 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -805.994475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.994475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.994475 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -181.835 Base-Backbone interact. energy: -1.035 local terms energy: -231.918461 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -807.457096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.457096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.457096 (E_RNA) where: Base-Base interactions energy: -487.890 where: short stacking energy: -196.972 Base-Backbone interact. energy: 2.703 local terms energy: -187.270913 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -745.451713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.451713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.851713 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -165.545 Base-Backbone interact. energy: -1.514 local terms energy: -198.899940 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -731.886924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.886924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286924 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -162.348 Base-Backbone interact. energy: 1.836 local terms energy: -204.113332 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1025.938423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.938423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.738423 (E_RNA) where: Base-Base interactions energy: -618.156 where: short stacking energy: -253.477 Base-Backbone interact. energy: -1.256 local terms energy: -273.326438 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -65.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -947.473019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.473019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.473019 (E_RNA) where: Base-Base interactions energy: -560.911 where: short stacking energy: -243.267 Base-Backbone interact. energy: -0.594 local terms energy: -250.968459 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: -135.000 (S_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: -984.343204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.343204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.343204 (E_RNA) where: Base-Base interactions energy: -582.809 where: short stacking energy: -263.337 Base-Backbone interact. energy: 0.049 local terms energy: -266.583748 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -917.440921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.440921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.240921 (E_RNA) where: Base-Base interactions energy: -539.286 where: short stacking energy: -221.352 Base-Backbone interact. energy: -2.845 local terms energy: -242.110105 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -879.693148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.693148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.693148 (E_RNA) where: Base-Base interactions energy: -503.269 where: short stacking energy: -222.586 Base-Backbone interact. energy: 0.072 local terms energy: -241.495835 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -846.363339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.363339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.363339 (E_RNA) where: Base-Base interactions energy: -492.457 where: short stacking energy: -199.532 Base-Backbone interact. energy: 1.149 local terms energy: -220.055028 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -790.904748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.904748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.904748 (E_RNA) where: Base-Base interactions energy: -452.256 where: short stacking energy: -177.794 Base-Backbone interact. energy: -1.010 local terms energy: -202.638217 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -794.632808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.632808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.632808 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -192.336 Base-Backbone interact. energy: -0.876 local terms energy: -220.264404 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -736.714325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.714325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714325 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.720 local terms energy: -202.550113 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -699.940209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.940209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.740209 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -152.841 Base-Backbone interact. energy: -1.897 local terms energy: -195.624553 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: -124.200 (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: 97 Temperature: 0.900000 Total energy: -1015.868055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.868055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.468055 (E_RNA) where: Base-Base interactions energy: -613.990 where: short stacking energy: -248.715 Base-Backbone interact. energy: -2.270 local terms energy: -268.207375 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -963.148443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.148443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.148443 (E_RNA) where: Base-Base interactions energy: -559.680 where: short stacking energy: -262.848 Base-Backbone interact. energy: -0.171 local terms energy: -268.298050 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -69.662 Dist. restrs. and SS energy: -135.000 (S_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: -974.599652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.599652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.799652 (E_RNA) where: Base-Base interactions energy: -571.948 where: short stacking energy: -257.748 Base-Backbone interact. energy: -1.680 local terms energy: -264.171563 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -895.985890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.985890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.785890 (E_RNA) where: Base-Base interactions energy: -505.331 where: short stacking energy: -220.361 Base-Backbone interact. energy: 0.440 local terms energy: -257.894321 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -875.435186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.435186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.435186 (E_RNA) where: Base-Base interactions energy: -516.091 where: short stacking energy: -212.927 Base-Backbone interact. energy: -0.611 local terms energy: -223.733049 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: -135.000 (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: 97 Temperature: 1.150000 Total energy: -822.380508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.380508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.180508 (E_RNA) where: Base-Base interactions energy: -479.336 where: short stacking energy: -192.957 Base-Backbone interact. energy: 0.022 local terms energy: -209.866529 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -821.103817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.103817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.103817 (E_RNA) where: Base-Base interactions energy: -464.846 where: short stacking energy: -190.487 Base-Backbone interact. energy: -0.924 local terms energy: -220.334049 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -774.658410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.658410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.058410 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -169.714 Base-Backbone interact. energy: 0.111 local terms energy: -228.190113 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -771.489511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.489511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.289511 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -191.967 Base-Backbone interact. energy: -0.407 local terms energy: -214.737494 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -705.236744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.236744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636744 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.640 local terms energy: -175.321482 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1014.152144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.152144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.352144 (E_RNA) where: Base-Base interactions energy: -590.166 where: short stacking energy: -279.250 Base-Backbone interact. energy: -1.076 local terms energy: -286.110355 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -83.605 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -991.878081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.878081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.478081 (E_RNA) where: Base-Base interactions energy: -608.293 where: short stacking energy: -237.512 Base-Backbone interact. energy: -2.093 local terms energy: -250.092446 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -953.172077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.172077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.372077 (E_RNA) where: Base-Base interactions energy: -555.004 where: short stacking energy: -235.756 Base-Backbone interact. energy: -1.873 local terms energy: -259.495180 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -891.905717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.905717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.905717 (E_RNA) where: Base-Base interactions energy: -517.898 where: short stacking energy: -238.865 Base-Backbone interact. energy: -0.965 local terms energy: -238.042736 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -830.901020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.901020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.901020 (E_RNA) where: Base-Base interactions energy: -471.108 where: short stacking energy: -189.225 Base-Backbone interact. energy: -0.883 local terms energy: -223.910281 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -885.410043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.410043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.410043 (E_RNA) where: Base-Base interactions energy: -526.158 where: short stacking energy: -218.133 Base-Backbone interact. energy: -1.064 local terms energy: -223.187593 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -831.018832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.018832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.218832 (E_RNA) where: Base-Base interactions energy: -468.425 where: short stacking energy: -201.018 Base-Backbone interact. energy: 1.897 local terms energy: -227.690986 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -755.306932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.306932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.306932 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -164.384 Base-Backbone interact. energy: -2.144 local terms energy: -193.329110 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -730.386568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.386568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186568 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -179.829 Base-Backbone interact. energy: -1.309 local terms energy: -197.370217 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -777.134601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.134601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.534601 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -184.580 Base-Backbone interact. energy: -0.915 local terms energy: -199.743806 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -995.348030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.348030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.548030 (E_RNA) where: Base-Base interactions energy: -582.116 where: short stacking energy: -272.706 Base-Backbone interact. energy: 1.443 local terms energy: -277.874952 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -972.157072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.157072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.357072 (E_RNA) where: Base-Base interactions energy: -573.429 where: short stacking energy: -256.691 Base-Backbone interact. energy: -1.257 local terms energy: -260.670221 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -963.179312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.179312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.779312 (E_RNA) where: Base-Base interactions energy: -581.080 where: short stacking energy: -234.128 Base-Backbone interact. energy: -0.696 local terms energy: -250.003904 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -907.449798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.449798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.449798 (E_RNA) where: Base-Base interactions energy: -529.096 where: short stacking energy: -226.699 Base-Backbone interact. energy: -0.168 local terms energy: -243.185983 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -844.893874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.893874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.093874 (E_RNA) where: Base-Base interactions energy: -495.220 where: short stacking energy: -196.848 Base-Backbone interact. energy: -1.950 local terms energy: -210.923148 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -880.145911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.145911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.345911 (E_RNA) where: Base-Base interactions energy: -521.922 where: short stacking energy: -223.219 Base-Backbone interact. energy: -1.173 local terms energy: -220.251032 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -60.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -829.507559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.507559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.707559 (E_RNA) where: Base-Base interactions energy: -481.218 where: short stacking energy: -202.678 Base-Backbone interact. energy: -1.293 local terms energy: -210.196309 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -756.055532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.055532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.855532 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -189.840 Base-Backbone interact. energy: -1.279 local terms energy: -212.317168 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -723.619206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.619206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419206 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.566 local terms energy: -213.185040 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -767.460877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.460877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.660877 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -179.912 Base-Backbone interact. energy: -0.313 local terms energy: -197.990738 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -998.705864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.705864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.705864 (E_RNA) where: Base-Base interactions energy: -581.508 where: short stacking energy: -278.116 Base-Backbone interact. energy: -2.137 local terms energy: -280.060634 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -61.348 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -956.491481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.491481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.491481 (E_RNA) where: Base-Base interactions energy: -550.744 where: short stacking energy: -236.014 Base-Backbone interact. energy: -1.001 local terms energy: -269.746833 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: -135.000 (S_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: 100 Temperature: 1.000000 Total energy: -960.903488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.903488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.303488 (E_RNA) where: Base-Base interactions energy: -580.089 where: short stacking energy: -238.978 Base-Backbone interact. energy: -0.659 local terms energy: -250.554890 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -904.877467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.877467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.477467 (E_RNA) where: Base-Base interactions energy: -523.762 where: short stacking energy: -226.934 Base-Backbone interact. energy: -0.928 local terms energy: -248.787360 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -898.566429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.566429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.166429 (E_RNA) where: Base-Base interactions energy: -528.265 where: short stacking energy: -226.579 Base-Backbone interact. energy: -1.150 local terms energy: -237.751816 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -813.030146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.030146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.030146 (E_RNA) where: Base-Base interactions energy: -459.335 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.795 local terms energy: -217.899671 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -834.402025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.402025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.002025 (E_RNA) where: Base-Base interactions energy: -483.891 where: short stacking energy: -193.051 Base-Backbone interact. energy: -1.719 local terms energy: -217.392057 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -764.992943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.992943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.192943 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -162.066 Base-Backbone interact. energy: 2.384 local terms energy: -208.080655 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -763.751856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.751856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.151856 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.542 local terms energy: -215.639990 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -712.175054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.175054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375054 (E_RNA) where: Base-Base interactions energy: -390.594 where: short stacking energy: -158.263 Base-Backbone interact. energy: 0.051 local terms energy: -193.832365 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1020.674738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.674738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.674738 (E_RNA) where: Base-Base interactions energy: -590.055 where: short stacking energy: -290.816 Base-Backbone interact. energy: -1.305 local terms energy: -294.315167 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -83.829 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -981.452474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.452474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.452474 (E_RNA) where: Base-Base interactions energy: -562.731 where: short stacking energy: -260.799 Base-Backbone interact. energy: -1.574 local terms energy: -282.147790 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -73.979 Dist. restrs. and SS energy: -135.000 (S_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: 101 Temperature: 1.000000 Total energy: -972.747733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.747733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.347733 (E_RNA) where: Base-Base interactions energy: -582.636 where: short stacking energy: -249.129 Base-Backbone interact. energy: -1.484 local terms energy: -257.227672 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -897.973499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.973499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.573499 (E_RNA) where: Base-Base interactions energy: -510.149 where: short stacking energy: -225.984 Base-Backbone interact. energy: -0.308 local terms energy: -256.116660 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -945.698113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.698113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.898113 (E_RNA) where: Base-Base interactions energy: -564.966 where: short stacking energy: -223.883 Base-Backbone interact. energy: -1.733 local terms energy: -242.199306 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -852.903442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.903442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.903442 (E_RNA) where: Base-Base interactions energy: -493.094 where: short stacking energy: -201.615 Base-Backbone interact. energy: -1.237 local terms energy: -223.573174 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -809.530961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.530961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.530961 (E_RNA) where: Base-Base interactions energy: -450.819 where: short stacking energy: -176.873 Base-Backbone interact. energy: 1.415 local terms energy: -225.127724 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -794.633801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.633801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.633801 (E_RNA) where: Base-Base interactions energy: -450.694 where: short stacking energy: -192.933 Base-Backbone interact. energy: -0.485 local terms energy: -208.454698 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -726.943457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.943457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543457 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -161.062 Base-Backbone interact. energy: -2.499 local terms energy: -203.150257 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -702.846679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.846679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.446679 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -153.489 Base-Backbone interact. energy: -1.323 local terms energy: -178.294420 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1013.855616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.855616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.455616 (E_RNA) where: Base-Base interactions energy: -600.977 where: short stacking energy: -272.815 Base-Backbone interact. energy: -1.041 local terms energy: -280.436881 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -986.649275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.649275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.849275 (E_RNA) where: Base-Base interactions energy: -572.860 where: short stacking energy: -275.462 Base-Backbone interact. energy: -0.475 local terms energy: -276.514331 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -86.599 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -947.894209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.894209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.294209 (E_RNA) where: Base-Base interactions energy: -566.137 where: short stacking energy: -231.015 Base-Backbone interact. energy: -0.648 local terms energy: -251.509598 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -900.733687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.733687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.533687 (E_RNA) where: Base-Base interactions energy: -519.428 where: short stacking energy: -240.464 Base-Backbone interact. energy: -1.724 local terms energy: -246.381296 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -961.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.329139 (E_RNA) where: Base-Base interactions energy: -581.125 where: short stacking energy: -248.067 Base-Backbone interact. energy: -1.330 local terms energy: -245.874017 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -839.088766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.088766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.088766 (E_RNA) where: Base-Base interactions energy: -475.560 where: short stacking energy: -181.872 Base-Backbone interact. energy: -0.382 local terms energy: -228.145956 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -822.272640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.272640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.272640 (E_RNA) where: Base-Base interactions energy: -479.857 where: short stacking energy: -191.889 Base-Backbone interact. energy: -1.105 local terms energy: -206.310548 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -769.794930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.794930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.794930 (E_RNA) where: Base-Base interactions energy: -450.623 where: short stacking energy: -184.393 Base-Backbone interact. energy: 1.594 local terms energy: -185.765857 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -712.937124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.937124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337124 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -166.604 Base-Backbone interact. energy: 3.238 local terms energy: -178.064376 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -740.897393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.897393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.697393 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -173.266 Base-Backbone interact. energy: -1.674 local terms energy: -212.673329 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1014.116970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.116970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.316970 (E_RNA) where: Base-Base interactions energy: -587.894 where: short stacking energy: -278.057 Base-Backbone interact. energy: 0.645 local terms energy: -290.067789 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -76.152 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -977.130234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.130234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.930234 (E_RNA) where: Base-Base interactions energy: -562.032 where: short stacking energy: -262.850 Base-Backbone interact. energy: -0.031 local terms energy: -281.867207 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -81.550 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -972.371761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.371761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.971761 (E_RNA) where: Base-Base interactions energy: -590.815 where: short stacking energy: -238.939 Base-Backbone interact. energy: -2.224 local terms energy: -247.932200 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -879.180849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.180849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.180849 (E_RNA) where: Base-Base interactions energy: -490.549 where: short stacking energy: -218.853 Base-Backbone interact. energy: -1.708 local terms energy: -251.924298 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -921.556573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.556573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.756573 (E_RNA) where: Base-Base interactions energy: -557.692 where: short stacking energy: -214.828 Base-Backbone interact. energy: -2.020 local terms energy: -225.044629 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -838.232855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.232855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.232855 (E_RNA) where: Base-Base interactions energy: -476.263 where: short stacking energy: -200.832 Base-Backbone interact. energy: -1.242 local terms energy: -225.727065 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -803.166251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.166251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.366251 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -180.810 Base-Backbone interact. energy: -0.291 local terms energy: -220.364227 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -778.213754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.213754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.213754 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -176.962 Base-Backbone interact. energy: 1.446 local terms energy: -216.447576 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -744.218453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.218453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.818453 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -158.299 Base-Backbone interact. energy: 0.596 local terms energy: -194.117803 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -715.437735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.437735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437735 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.213 local terms energy: -199.224207 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: -126.000 (S_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: 104 Temperature: 0.900000 Total energy: -1020.573787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.573787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.573787 (E_RNA) where: Base-Base interactions energy: -601.247 where: short stacking energy: -273.129 Base-Backbone interact. energy: -2.739 local terms energy: -281.588507 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -76.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -967.991833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.991833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.991833 (E_RNA) where: Base-Base interactions energy: -575.494 where: short stacking energy: -260.340 Base-Backbone interact. energy: -1.495 local terms energy: -256.002758 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -76.939 Dist. restrs. and SS energy: -135.000 (S_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: 104 Temperature: 1.000000 Total energy: -1000.769794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.769794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.569794 (E_RNA) where: Base-Base interactions energy: -609.015 where: short stacking energy: -254.564 Base-Backbone interact. energy: 0.409 local terms energy: -258.963832 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -887.702583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.702583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.702583 (E_RNA) where: Base-Base interactions energy: -504.981 where: short stacking energy: -218.726 Base-Backbone interact. energy: -0.143 local terms energy: -247.578368 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -912.606256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.606256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.606256 (E_RNA) where: Base-Base interactions energy: -536.985 where: short stacking energy: -218.549 Base-Backbone interact. energy: -3.077 local terms energy: -237.544352 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -866.589525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.589525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.789525 (E_RNA) where: Base-Base interactions energy: -505.892 where: short stacking energy: -207.858 Base-Backbone interact. energy: -2.384 local terms energy: -221.513174 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -757.126331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.126331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.726331 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -196.336 Base-Backbone interact. energy: -2.218 local terms energy: -191.547854 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -799.413577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.413577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.613577 (E_RNA) where: Base-Base interactions energy: -455.223 where: short stacking energy: -175.270 Base-Backbone interact. energy: 1.174 local terms energy: -208.564858 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -728.358724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.358724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.158724 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -168.944 Base-Backbone interact. energy: -1.546 local terms energy: -188.794167 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -685.212364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.212364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812364 (E_RNA) where: Base-Base interactions energy: -382.864 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.812 local terms energy: -179.136421 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1027.432683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.432683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.632683 (E_RNA) where: Base-Base interactions energy: -605.635 where: short stacking energy: -286.703 Base-Backbone interact. energy: -0.954 local terms energy: -284.043363 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -84.606 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1005.542152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.542152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.142152 (E_RNA) where: Base-Base interactions energy: -604.137 where: short stacking energy: -240.780 Base-Backbone interact. energy: -0.850 local terms energy: -269.154642 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -937.466691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.466691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.466691 (E_RNA) where: Base-Base interactions energy: -520.891 where: short stacking energy: -246.185 Base-Backbone interact. energy: 0.711 local terms energy: -282.287247 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -80.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -940.971203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.971203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.971203 (E_RNA) where: Base-Base interactions energy: -545.789 where: short stacking energy: -232.111 Base-Backbone interact. energy: -2.148 local terms energy: -258.034322 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -864.204850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.204850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.404850 (E_RNA) where: Base-Base interactions energy: -479.339 where: short stacking energy: -205.602 Base-Backbone interact. energy: -0.641 local terms energy: -247.424743 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -848.334857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.334857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.334857 (E_RNA) where: Base-Base interactions energy: -492.102 where: short stacking energy: -202.585 Base-Backbone interact. energy: -0.313 local terms energy: -220.920064 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -803.108293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.108293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.708293 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -180.549 Base-Backbone interact. energy: -1.580 local terms energy: -226.751314 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -795.712238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.712238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.512238 (E_RNA) where: Base-Base interactions energy: -455.916 where: short stacking energy: -191.829 Base-Backbone interact. energy: -1.938 local terms energy: -204.658805 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -725.251835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.251835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.251835 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -146.376 Base-Backbone interact. energy: -1.244 local terms energy: -186.503906 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -736.930436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.930436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.130436 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -167.989 Base-Backbone interact. energy: 1.781 local terms energy: -217.230219 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1024.857849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.857849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.057849 (E_RNA) where: Base-Base interactions energy: -604.044 where: short stacking energy: -284.315 Base-Backbone interact. energy: -0.994 local terms energy: -283.019965 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -80.111 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1003.224480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.224480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.824480 (E_RNA) where: Base-Base interactions energy: -587.151 where: short stacking energy: -253.901 Base-Backbone interact. energy: -3.248 local terms energy: -281.425611 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -930.364341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.364341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.964341 (E_RNA) where: Base-Base interactions energy: -550.974 where: short stacking energy: -236.518 Base-Backbone interact. energy: -0.951 local terms energy: -247.039367 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -938.165647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.165647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.165647 (E_RNA) where: Base-Base interactions energy: -543.826 where: short stacking energy: -249.029 Base-Backbone interact. energy: -0.772 local terms energy: -258.567396 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -862.915380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.915380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.715380 (E_RNA) where: Base-Base interactions energy: -478.294 where: short stacking energy: -208.634 Base-Backbone interact. energy: -0.380 local terms energy: -251.041780 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -823.837848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.837848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.037848 (E_RNA) where: Base-Base interactions energy: -473.262 where: short stacking energy: -204.754 Base-Backbone interact. energy: 0.652 local terms energy: -214.427876 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -794.105346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.105346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.105346 (E_RNA) where: Base-Base interactions energy: -469.588 where: short stacking energy: -188.897 Base-Backbone interact. energy: 0.171 local terms energy: -189.688624 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -834.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.926787 (E_RNA) where: Base-Base interactions energy: -473.079 where: short stacking energy: -192.219 Base-Backbone interact. energy: 0.252 local terms energy: -227.099800 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -729.703048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.703048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503048 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -163.954 Base-Backbone interact. energy: 0.027 local terms energy: -183.354589 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -732.148478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.148478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.948478 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -156.417 Base-Backbone interact. energy: -2.289 local terms energy: -196.824551 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1028.738326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.738326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.938326 (E_RNA) where: Base-Base interactions energy: -604.136 where: short stacking energy: -273.241 Base-Backbone interact. energy: 0.717 local terms energy: -288.518859 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -990.346631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.346631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.146631 (E_RNA) where: Base-Base interactions energy: -603.346 where: short stacking energy: -240.235 Base-Backbone interact. energy: -0.016 local terms energy: -253.784369 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -922.360494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.360494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.360494 (E_RNA) where: Base-Base interactions energy: -526.589 where: short stacking energy: -228.804 Base-Backbone interact. energy: -0.309 local terms energy: -260.461830 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -883.236847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.236847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.436847 (E_RNA) where: Base-Base interactions energy: -506.388 where: short stacking energy: -215.799 Base-Backbone interact. energy: -2.746 local terms energy: -237.303482 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -902.878118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.878118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.478118 (E_RNA) where: Base-Base interactions energy: -522.624 where: short stacking energy: -237.626 Base-Backbone interact. energy: 0.062 local terms energy: -248.915954 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -831.553283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.553283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.553283 (E_RNA) where: Base-Base interactions energy: -471.299 where: short stacking energy: -193.738 Base-Backbone interact. energy: -0.051 local terms energy: -225.203112 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -831.764789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.764789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.964789 (E_RNA) where: Base-Base interactions energy: -486.208 where: short stacking energy: -214.264 Base-Backbone interact. energy: -0.544 local terms energy: -217.212855 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: -127.800 (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: 107 Temperature: 1.250000 Total energy: -820.733640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.733640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.533640 (E_RNA) where: Base-Base interactions energy: -467.281 where: short stacking energy: -191.815 Base-Backbone interact. energy: -1.210 local terms energy: -219.042999 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -713.731994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.731994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331994 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -161.535 Base-Backbone interact. energy: -3.197 local terms energy: -200.799267 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -701.698565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.698565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.498565 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.901 local terms energy: -173.741844 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1025.386917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.386917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.386917 (E_RNA) where: Base-Base interactions energy: -608.110 where: short stacking energy: -277.994 Base-Backbone interact. energy: -1.416 local terms energy: -280.860827 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -999.817563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.817563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.417563 (E_RNA) where: Base-Base interactions energy: -603.884 where: short stacking energy: -238.411 Base-Backbone interact. energy: -0.885 local terms energy: -263.649005 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -931.950394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.950394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.150394 (E_RNA) where: Base-Base interactions energy: -543.248 where: short stacking energy: -236.266 Base-Backbone interact. energy: -1.280 local terms energy: -250.621798 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -895.307488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.307488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.107488 (E_RNA) where: Base-Base interactions energy: -519.071 where: short stacking energy: -224.464 Base-Backbone interact. energy: 0.201 local terms energy: -243.236944 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: -133.200 (S_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: 108 Temperature: 1.100000 Total energy: -889.458644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.458644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.658644 (E_RNA) where: Base-Base interactions energy: -511.371 where: short stacking energy: -214.080 Base-Backbone interact. energy: -0.871 local terms energy: -240.416779 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -796.463273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.863273 (E_RNA) where: Base-Base interactions energy: -461.817 where: short stacking energy: -203.310 Base-Backbone interact. energy: 1.434 local terms energy: -206.479981 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -838.442110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.442110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.242110 (E_RNA) where: Base-Base interactions energy: -475.564 where: short stacking energy: -202.187 Base-Backbone interact. energy: -0.417 local terms energy: -229.261846 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -785.526027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.526027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.326027 (E_RNA) where: Base-Base interactions energy: -449.973 where: short stacking energy: -181.800 Base-Backbone interact. energy: -0.471 local terms energy: -201.882073 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -726.026240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.026240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.026240 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -163.927 Base-Backbone interact. energy: 2.272 local terms energy: -170.141367 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -714.974475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.974475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574475 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -160.817 Base-Backbone interact. energy: 1.549 local terms energy: -177.788571 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1035.196139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.196139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.996139 (E_RNA) where: Base-Base interactions energy: -615.876 where: short stacking energy: -283.532 Base-Backbone interact. energy: -0.092 local terms energy: -286.028463 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: -133.200 (S_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: 109 Temperature: 0.950000 Total energy: -988.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.406846 (E_RNA) where: Base-Base interactions energy: -577.737 where: short stacking energy: -232.090 Base-Backbone interact. energy: -1.228 local terms energy: -276.442667 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -920.022338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.022338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.822338 (E_RNA) where: Base-Base interactions energy: -530.154 where: short stacking energy: -224.921 Base-Backbone interact. energy: -0.956 local terms energy: -255.712413 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -922.184887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.184887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.384887 (E_RNA) where: Base-Base interactions energy: -526.247 where: short stacking energy: -236.070 Base-Backbone interact. energy: -1.095 local terms energy: -258.042826 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -69.788 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -883.219942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.219942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.019942 (E_RNA) where: Base-Base interactions energy: -505.529 where: short stacking energy: -228.099 Base-Backbone interact. energy: -0.788 local terms energy: -243.702793 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -889.007238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.007238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.207238 (E_RNA) where: Base-Base interactions energy: -503.096 where: short stacking energy: -201.446 Base-Backbone interact. energy: 0.570 local terms energy: -249.682013 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -781.965086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.565086 (E_RNA) where: Base-Base interactions energy: -444.197 where: short stacking energy: -190.211 Base-Backbone interact. energy: -0.605 local terms energy: -214.762593 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -766.751327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.751327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.551327 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -173.730 Base-Backbone interact. energy: -1.763 local terms energy: -198.768398 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -774.342881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.342881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.542881 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -181.017 Base-Backbone interact. energy: -0.941 local terms energy: -197.525219 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -719.974034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.974034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574034 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.898 local terms energy: -178.806154 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1025.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.305184 (E_RNA) where: Base-Base interactions energy: -597.337 where: short stacking energy: -277.050 Base-Backbone interact. energy: -0.492 local terms energy: -292.476125 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -979.110195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.110195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.310195 (E_RNA) where: Base-Base interactions energy: -570.734 where: short stacking energy: -221.406 Base-Backbone interact. energy: -0.652 local terms energy: -279.924361 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -926.754192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.754192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.954192 (E_RNA) where: Base-Base interactions energy: -548.493 where: short stacking energy: -229.045 Base-Backbone interact. energy: -2.312 local terms energy: -239.148514 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -919.892243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.892243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.492243 (E_RNA) where: Base-Base interactions energy: -537.818 where: short stacking energy: -229.324 Base-Backbone interact. energy: -1.327 local terms energy: -249.346685 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -921.888204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.888204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.688204 (E_RNA) where: Base-Base interactions energy: -527.427 where: short stacking energy: -226.345 Base-Backbone interact. energy: -2.579 local terms energy: -258.682327 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -864.428221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.428221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.628221 (E_RNA) where: Base-Base interactions energy: -498.157 where: short stacking energy: -218.385 Base-Backbone interact. energy: -1.908 local terms energy: -227.562525 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -745.466995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.466995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.266995 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -170.007 Base-Backbone interact. energy: 0.960 local terms energy: -205.074753 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -780.274189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.274189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.474189 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -181.492 Base-Backbone interact. energy: 0.694 local terms energy: -212.726579 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -763.723562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.723562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.923562 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -172.105 Base-Backbone interact. energy: -1.498 local terms energy: -198.774744 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -701.642019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.642019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642019 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -155.414 Base-Backbone interact. energy: 1.778 local terms energy: -193.214321 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: -117.000 (S_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: 111 Temperature: 0.900000 Total energy: -1024.078069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.078069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.278069 (E_RNA) where: Base-Base interactions energy: -619.170 where: short stacking energy: -279.540 Base-Backbone interact. energy: -1.117 local terms energy: -266.990910 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -993.876478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.876478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.476478 (E_RNA) where: Base-Base interactions energy: -601.061 where: short stacking energy: -238.979 Base-Backbone interact. energy: -2.623 local terms energy: -258.793061 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -911.104352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.104352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.104352 (E_RNA) where: Base-Base interactions energy: -515.113 where: short stacking energy: -212.749 Base-Backbone interact. energy: -1.208 local terms energy: -259.784194 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -913.848356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.848356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.648356 (E_RNA) where: Base-Base interactions energy: -527.327 where: short stacking energy: -238.389 Base-Backbone interact. energy: 0.568 local terms energy: -253.889770 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -893.651491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.651491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.651491 (E_RNA) where: Base-Base interactions energy: -509.691 where: short stacking energy: -194.125 Base-Backbone interact. energy: -1.301 local terms energy: -247.658894 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -853.202234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.202234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.402234 (E_RNA) where: Base-Base interactions energy: -493.224 where: short stacking energy: -214.201 Base-Backbone interact. energy: -0.170 local terms energy: -223.008905 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -779.447416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.447416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.047416 (E_RNA) where: Base-Base interactions energy: -446.307 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.791 local terms energy: -200.949312 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -772.001035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.001035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.801035 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -173.359 Base-Backbone interact. energy: 1.526 local terms energy: -213.639791 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -704.028027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.028027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028027 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -155.350 Base-Backbone interact. energy: 2.239 local terms energy: -167.381812 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -687.937236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.937236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137236 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -169.291 Base-Backbone interact. energy: -1.603 local terms energy: -180.483567 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1013.605764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.605764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.805764 (E_RNA) where: Base-Base interactions energy: -606.065 where: short stacking energy: -272.681 Base-Backbone interact. energy: -1.170 local terms energy: -269.570269 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -992.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.951327 (E_RNA) where: Base-Base interactions energy: -600.837 where: short stacking energy: -245.413 Base-Backbone interact. energy: -1.358 local terms energy: -258.756647 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -931.200389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.200389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.200389 (E_RNA) where: Base-Base interactions energy: -520.088 where: short stacking energy: -247.166 Base-Backbone interact. energy: -0.613 local terms energy: -275.499085 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -75.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -910.330519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.330519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.530519 (E_RNA) where: Base-Base interactions energy: -518.735 where: short stacking energy: -208.629 Base-Backbone interact. energy: -0.254 local terms energy: -254.541140 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -877.114985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.114985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.714985 (E_RNA) where: Base-Base interactions energy: -498.186 where: short stacking energy: -222.242 Base-Backbone interact. energy: -0.490 local terms energy: -247.039713 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -867.486409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.486409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.886409 (E_RNA) where: Base-Base interactions energy: -518.376 where: short stacking energy: -201.895 Base-Backbone interact. energy: -0.891 local terms energy: -218.619653 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -824.556815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.556815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.756815 (E_RNA) where: Base-Base interactions energy: -455.974 where: short stacking energy: -198.621 Base-Backbone interact. energy: -0.529 local terms energy: -231.253769 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -747.112753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.112753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.712753 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -179.086 Base-Backbone interact. energy: 0.477 local terms energy: -188.238355 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -755.957164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.957164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.157164 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.557 local terms energy: -199.673801 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -763.901259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.901259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.701259 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.084 local terms energy: -184.845695 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1029.893272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.893272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.893272 (E_RNA) where: Base-Base interactions energy: -595.873 where: short stacking energy: -275.848 Base-Backbone interact. energy: 1.990 local terms energy: -301.010033 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -84.682 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -981.972468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.972468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.372468 (E_RNA) where: Base-Base interactions energy: -594.478 where: short stacking energy: -245.096 Base-Backbone interact. energy: -0.838 local terms energy: -257.056397 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -59.761 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -931.007903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.007903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.207903 (E_RNA) where: Base-Base interactions energy: -536.350 where: short stacking energy: -242.922 Base-Backbone interact. energy: -1.362 local terms energy: -256.496412 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -64.963 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -907.305100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.305100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.305100 (E_RNA) where: Base-Base interactions energy: -527.181 where: short stacking energy: -233.477 Base-Backbone interact. energy: -0.491 local terms energy: -244.633182 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -869.762267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.762267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.562267 (E_RNA) where: Base-Base interactions energy: -500.157 where: short stacking energy: -230.648 Base-Backbone interact. energy: -0.860 local terms energy: -235.545285 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -881.765504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.765504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.765504 (E_RNA) where: Base-Base interactions energy: -528.118 where: short stacking energy: -206.262 Base-Backbone interact. energy: -0.468 local terms energy: -218.179836 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -805.657548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.657548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.857548 (E_RNA) where: Base-Base interactions energy: -447.218 where: short stacking energy: -188.977 Base-Backbone interact. energy: 0.271 local terms energy: -221.910527 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -762.184662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.184662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.784662 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.439 local terms energy: -205.761764 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -767.596555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.596555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.796555 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -174.664 Base-Backbone interact. energy: 3.353 local terms energy: -225.345347 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -729.438264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.438264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.038264 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -159.517 Base-Backbone interact. energy: 2.071 local terms energy: -188.583370 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1038.724834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.724834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.724834 (E_RNA) where: Base-Base interactions energy: -613.306 where: short stacking energy: -283.889 Base-Backbone interact. energy: 1.015 local terms energy: -291.433533 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -79.700 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -982.248975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.248975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.048975 (E_RNA) where: Base-Base interactions energy: -577.704 where: short stacking energy: -216.243 Base-Backbone interact. energy: -1.941 local terms energy: -269.403467 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -902.449640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.449640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.449640 (E_RNA) where: Base-Base interactions energy: -511.623 where: short stacking energy: -220.782 Base-Backbone interact. energy: -1.034 local terms energy: -254.792370 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -909.243849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.243849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.043849 (E_RNA) where: Base-Base interactions energy: -531.866 where: short stacking energy: -223.922 Base-Backbone interact. energy: -0.441 local terms energy: -243.736810 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -850.395256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.395256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.595256 (E_RNA) where: Base-Base interactions energy: -472.342 where: short stacking energy: -197.832 Base-Backbone interact. energy: -0.330 local terms energy: -240.923970 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -833.641836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.641836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.641836 (E_RNA) where: Base-Base interactions energy: -483.407 where: short stacking energy: -180.477 Base-Backbone interact. energy: -0.664 local terms energy: -214.571473 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -796.892178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.892178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.092178 (E_RNA) where: Base-Base interactions energy: -470.689 where: short stacking energy: -177.100 Base-Backbone interact. energy: 0.513 local terms energy: -189.915484 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: -136.800 (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: 114 Temperature: 1.250000 Total energy: -813.082314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.082314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.082314 (E_RNA) where: Base-Base interactions energy: -460.065 where: short stacking energy: -195.144 Base-Backbone interact. energy: -1.474 local terms energy: -216.543483 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -724.125271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.125271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525271 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -169.273 Base-Backbone interact. energy: 0.120 local terms energy: -194.234540 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -737.203312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.203312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203312 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.806 local terms energy: -201.571320 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: -135.000 (S_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: 115 Temperature: 0.900000 Total energy: -1027.801837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.801837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.801837 (E_RNA) where: Base-Base interactions energy: -611.631 where: short stacking energy: -271.077 Base-Backbone interact. energy: -1.795 local terms energy: -279.375945 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1008.179566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.179566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.979566 (E_RNA) where: Base-Base interactions energy: -606.121 where: short stacking energy: -229.850 Base-Backbone interact. energy: 0.340 local terms energy: -269.198730 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -921.540222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.540222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.740222 (E_RNA) where: Base-Base interactions energy: -529.860 where: short stacking energy: -247.762 Base-Backbone interact. energy: -0.737 local terms energy: -254.144164 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -65.555 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -925.632021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.632021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.832021 (E_RNA) where: Base-Base interactions energy: -545.578 where: short stacking energy: -229.931 Base-Backbone interact. energy: -1.337 local terms energy: -241.916754 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -873.273933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.273933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.473933 (E_RNA) where: Base-Base interactions energy: -498.764 where: short stacking energy: -219.309 Base-Backbone interact. energy: -1.714 local terms energy: -235.995649 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -851.842069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.842069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.042069 (E_RNA) where: Base-Base interactions energy: -500.319 where: short stacking energy: -195.220 Base-Backbone interact. energy: -1.179 local terms energy: -213.544804 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -779.112427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.112427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.312427 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -183.160 Base-Backbone interact. energy: -0.993 local terms energy: -219.627373 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -749.165771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.165771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.765771 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -185.768 Base-Backbone interact. energy: -1.141 local terms energy: -200.186483 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -775.110993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.110993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.310993 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -170.702 Base-Backbone interact. energy: -1.464 local terms energy: -195.729389 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -730.911790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.911790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711790 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.632 local terms energy: -197.668844 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1023.664973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.664973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.864973 (E_RNA) where: Base-Base interactions energy: -601.613 where: short stacking energy: -274.888 Base-Backbone interact. energy: 0.414 local terms energy: -285.665391 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -978.678164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.678164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.678164 (E_RNA) where: Base-Base interactions energy: -599.866 where: short stacking energy: -246.638 Base-Backbone interact. energy: -2.171 local terms energy: -241.641309 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: -135.000 (S_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: 116 Temperature: 1.000000 Total energy: -932.879292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.879292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.079292 (E_RNA) where: Base-Base interactions energy: -544.245 where: short stacking energy: -244.908 Base-Backbone interact. energy: -0.934 local terms energy: -250.900647 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -902.662668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.662668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.862668 (E_RNA) where: Base-Base interactions energy: -520.864 where: short stacking energy: -250.605 Base-Backbone interact. energy: -0.963 local terms energy: -244.036172 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -877.068895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.068895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.068895 (E_RNA) where: Base-Base interactions energy: -497.651 where: short stacking energy: -218.069 Base-Backbone interact. energy: -1.419 local terms energy: -242.999283 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -842.058917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.058917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.258917 (E_RNA) where: Base-Base interactions energy: -493.060 where: short stacking energy: -193.909 Base-Backbone interact. energy: -1.082 local terms energy: -211.116607 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -820.956522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.956522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.156522 (E_RNA) where: Base-Base interactions energy: -464.210 where: short stacking energy: -191.879 Base-Backbone interact. energy: -1.401 local terms energy: -218.544871 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -777.429543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.429543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.629543 (E_RNA) where: Base-Base interactions energy: -448.353 where: short stacking energy: -174.025 Base-Backbone interact. energy: -1.588 local terms energy: -190.688142 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -759.841569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.841569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.041569 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -169.535 Base-Backbone interact. energy: 0.494 local terms energy: -199.586984 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -721.491151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.491151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.691151 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -168.010 Base-Backbone interact. energy: 0.627 local terms energy: -208.681696 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1005.039247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.039247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.239247 (E_RNA) where: Base-Base interactions energy: -590.531 where: short stacking energy: -261.891 Base-Backbone interact. energy: 0.263 local terms energy: -277.970947 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -988.206268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.206268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.006268 (E_RNA) where: Base-Base interactions energy: -595.523 where: short stacking energy: -241.489 Base-Backbone interact. energy: 0.162 local terms energy: -259.645361 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -937.129221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.129221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.329221 (E_RNA) where: Base-Base interactions energy: -539.255 where: short stacking energy: -243.344 Base-Backbone interact. energy: -1.667 local terms energy: -259.407212 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -62.848 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -914.310793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.310793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.510793 (E_RNA) where: Base-Base interactions energy: -516.124 where: short stacking energy: -234.834 Base-Backbone interact. energy: -0.590 local terms energy: -260.796907 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -72.172 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -878.477721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.477721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.677721 (E_RNA) where: Base-Base interactions energy: -502.156 where: short stacking energy: -213.254 Base-Backbone interact. energy: -1.144 local terms energy: -238.378560 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -815.850532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.850532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.850532 (E_RNA) where: Base-Base interactions energy: -465.159 where: short stacking energy: -189.607 Base-Backbone interact. energy: -1.723 local terms energy: -213.968449 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -795.180820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.180820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.180820 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -178.610 Base-Backbone interact. energy: 2.354 local terms energy: -238.123403 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -779.978737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.978737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.978737 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -175.640 Base-Backbone interact. energy: 0.582 local terms energy: -199.546674 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -742.162590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.162590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.762590 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.273 local terms energy: -201.671486 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -710.103356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.103356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703356 (E_RNA) where: Base-Base interactions energy: -381.946 where: short stacking energy: -143.478 Base-Backbone interact. energy: -2.789 local terms energy: -193.968564 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: -131.400 (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: 118 Temperature: 0.900000 Total energy: -1012.701759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.701759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.301759 (E_RNA) where: Base-Base interactions energy: -613.927 where: short stacking energy: -243.618 Base-Backbone interact. energy: -0.958 local terms energy: -266.416760 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -983.222993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.222993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.222993 (E_RNA) where: Base-Base interactions energy: -563.237 where: short stacking energy: -246.522 Base-Backbone interact. energy: -1.023 local terms energy: -283.963127 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -72.160 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -939.712965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.712965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.712965 (E_RNA) where: Base-Base interactions energy: -553.170 where: short stacking energy: -250.248 Base-Backbone interact. energy: -0.142 local terms energy: -251.400448 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -900.937271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.937271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.937271 (E_RNA) where: Base-Base interactions energy: -515.228 where: short stacking energy: -230.765 Base-Backbone interact. energy: 0.713 local terms energy: -251.421934 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -836.257595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.257595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.457595 (E_RNA) where: Base-Base interactions energy: -482.313 where: short stacking energy: -197.099 Base-Backbone interact. energy: 0.687 local terms energy: -217.832058 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -856.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.961633 (E_RNA) where: Base-Base interactions energy: -504.833 where: short stacking energy: -220.859 Base-Backbone interact. energy: -0.100 local terms energy: -220.028919 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -802.089187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.089187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.089187 (E_RNA) where: Base-Base interactions energy: -457.904 where: short stacking energy: -188.749 Base-Backbone interact. energy: -0.442 local terms energy: -208.743379 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -779.227598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.227598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.627598 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -191.748 Base-Backbone interact. energy: -0.302 local terms energy: -208.689842 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -731.972535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.972535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.372535 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -184.394 Base-Backbone interact. energy: -1.499 local terms energy: -188.053284 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -723.005531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.005531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605531 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -155.225 Base-Backbone interact. energy: -1.622 local terms energy: -207.388690 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -131.400 (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: 119 Temperature: 0.900000 Total energy: -1007.906489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.906489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.706489 (E_RNA) where: Base-Base interactions energy: -620.320 where: short stacking energy: -244.445 Base-Backbone interact. energy: -3.040 local terms energy: -251.345811 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: -133.200 (S_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: 119 Temperature: 0.950000 Total energy: -974.498059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.498059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.298059 (E_RNA) where: Base-Base interactions energy: -582.521 where: short stacking energy: -259.137 Base-Backbone interact. energy: -0.541 local terms energy: -258.236167 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -945.969783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.969783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.969783 (E_RNA) where: Base-Base interactions energy: -555.204 where: short stacking energy: -243.057 Base-Backbone interact. energy: -1.634 local terms energy: -254.130983 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -918.459278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.459278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.659278 (E_RNA) where: Base-Base interactions energy: -524.149 where: short stacking energy: -236.219 Base-Backbone interact. energy: -1.278 local terms energy: -256.231862 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -840.549290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.549290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.549290 (E_RNA) where: Base-Base interactions energy: -469.207 where: short stacking energy: -183.606 Base-Backbone interact. energy: 3.025 local terms energy: -239.367407 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -845.052351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.052351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.052351 (E_RNA) where: Base-Base interactions energy: -480.482 where: short stacking energy: -202.987 Base-Backbone interact. energy: -0.816 local terms energy: -228.754563 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -783.915764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.915764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.115764 (E_RNA) where: Base-Base interactions energy: -448.182 where: short stacking energy: -185.086 Base-Backbone interact. energy: -0.836 local terms energy: -207.097856 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -728.717531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.717531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.117531 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.784 local terms energy: -209.107021 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -738.867139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.867139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.267139 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -169.198 Base-Backbone interact. energy: -1.042 local terms energy: -207.024708 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -747.988642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.988642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.588642 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -169.606 Base-Backbone interact. energy: 0.027 local terms energy: -188.366819 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: -131.400 (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: 120 Temperature: 0.900000 Total energy: -1018.280125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.280125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.880125 (E_RNA) where: Base-Base interactions energy: -608.946 where: short stacking energy: -244.844 Base-Backbone interact. energy: -1.095 local terms energy: -276.839291 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -67.698 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -976.129281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.129281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.329281 (E_RNA) where: Base-Base interactions energy: -573.599 where: short stacking energy: -247.977 Base-Backbone interact. energy: -0.403 local terms energy: -265.327453 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -920.282311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.282311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.282311 (E_RNA) where: Base-Base interactions energy: -538.304 where: short stacking energy: -229.790 Base-Backbone interact. energy: 1.350 local terms energy: -248.328792 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -910.873157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.873157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.073157 (E_RNA) where: Base-Base interactions energy: -504.326 where: short stacking energy: -231.738 Base-Backbone interact. energy: -0.097 local terms energy: -269.649296 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -860.242318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.242318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.042318 (E_RNA) where: Base-Base interactions energy: -495.096 where: short stacking energy: -211.411 Base-Backbone interact. energy: -0.498 local terms energy: -231.447859 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -840.045325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.045325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.245325 (E_RNA) where: Base-Base interactions energy: -500.052 where: short stacking energy: -202.696 Base-Backbone interact. energy: -0.295 local terms energy: -202.898505 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -810.791459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.791459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.791459 (E_RNA) where: Base-Base interactions energy: -469.778 where: short stacking energy: -196.284 Base-Backbone interact. energy: 0.295 local terms energy: -206.307829 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -780.423369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.423369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.623369 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -176.814 Base-Backbone interact. energy: -1.050 local terms energy: -216.732375 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -737.735440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.735440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.135440 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.327 local terms energy: -209.805124 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -697.113125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.113125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313125 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -167.534 Base-Backbone interact. energy: 1.934 local terms energy: -164.528031 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1005.411717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.411717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.811717 (E_RNA) where: Base-Base interactions energy: -597.654 where: short stacking energy: -231.479 Base-Backbone interact. energy: -3.808 local terms energy: -274.350000 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -976.982124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.982124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.182124 (E_RNA) where: Base-Base interactions energy: -572.754 where: short stacking energy: -249.888 Base-Backbone interact. energy: -0.482 local terms energy: -266.946531 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -930.892685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.892685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.092685 (E_RNA) where: Base-Base interactions energy: -537.466 where: short stacking energy: -233.989 Base-Backbone interact. energy: -0.517 local terms energy: -256.109184 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -918.410696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.410696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.210696 (E_RNA) where: Base-Base interactions energy: -530.294 where: short stacking energy: -240.248 Base-Backbone interact. energy: -1.437 local terms energy: -253.479357 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -864.433168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.433168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.633168 (E_RNA) where: Base-Base interactions energy: -511.333 where: short stacking energy: -201.143 Base-Backbone interact. energy: -2.277 local terms energy: -214.023998 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -850.098310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.098310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.098310 (E_RNA) where: Base-Base interactions energy: -502.711 where: short stacking energy: -217.980 Base-Backbone interact. energy: 2.531 local terms energy: -214.919015 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -810.949864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.949864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.349864 (E_RNA) where: Base-Base interactions energy: -459.039 where: short stacking energy: -187.062 Base-Backbone interact. energy: -0.451 local terms energy: -221.860002 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -753.849838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.849838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.049838 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.131 local terms energy: -204.464370 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -787.851933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.851933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.051933 (E_RNA) where: Base-Base interactions energy: -448.783 where: short stacking energy: -179.053 Base-Backbone interact. energy: -0.610 local terms energy: -201.658197 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -739.920871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.920871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720871 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.699 local terms energy: -183.370394 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1011.098749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.098749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.098749 (E_RNA) where: Base-Base interactions energy: -608.801 where: short stacking energy: -269.624 Base-Backbone interact. energy: -1.959 local terms energy: -265.337988 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -984.176883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.176883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.976883 (E_RNA) where: Base-Base interactions energy: -583.544 where: short stacking energy: -245.299 Base-Backbone interact. energy: -4.043 local terms energy: -263.389283 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -966.307048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.307048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.507048 (E_RNA) where: Base-Base interactions energy: -563.924 where: short stacking energy: -253.332 Base-Backbone interact. energy: -0.091 local terms energy: -265.492821 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -926.057649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.057649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.257649 (E_RNA) where: Base-Base interactions energy: -545.193 where: short stacking energy: -239.661 Base-Backbone interact. energy: -0.025 local terms energy: -244.039993 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -897.784601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.784601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.384601 (E_RNA) where: Base-Base interactions energy: -523.530 where: short stacking energy: -222.650 Base-Backbone interact. energy: 3.653 local terms energy: -246.507418 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -848.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.093664 (E_RNA) where: Base-Base interactions energy: -465.773 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.470 local terms energy: -245.851213 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -816.471842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.471842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.671842 (E_RNA) where: Base-Base interactions energy: -446.908 where: short stacking energy: -196.052 Base-Backbone interact. energy: 0.041 local terms energy: -232.804834 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -742.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.684125 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -192.073 Base-Backbone interact. energy: 2.039 local terms energy: -189.983528 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -778.537546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.537546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.537546 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -171.105 Base-Backbone interact. energy: 0.612 local terms energy: -213.023116 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -741.107567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.107567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107567 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -173.220 Base-Backbone interact. energy: 4.171 local terms energy: -170.987965 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: -135.000 (S_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: 123 Temperature: 0.900000 Total energy: -1020.809928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.809928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.009928 (E_RNA) where: Base-Base interactions energy: -603.162 where: short stacking energy: -269.207 Base-Backbone interact. energy: -1.293 local terms energy: -279.555610 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -78.408 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -989.207423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.207423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.607423 (E_RNA) where: Base-Base interactions energy: -588.499 where: short stacking energy: -251.121 Base-Backbone interact. energy: -0.711 local terms energy: -270.397751 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -970.489207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.489207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.689207 (E_RNA) where: Base-Base interactions energy: -554.132 where: short stacking energy: -257.504 Base-Backbone interact. energy: -0.717 local terms energy: -278.840846 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -75.040 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -878.223868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.223868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.423868 (E_RNA) where: Base-Base interactions energy: -513.109 where: short stacking energy: -217.230 Base-Backbone interact. energy: 3.368 local terms energy: -231.683614 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -908.531143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.531143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.531143 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -222.924 Base-Backbone interact. energy: -0.990 local terms energy: -241.258361 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -849.374308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.374308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.374308 (E_RNA) where: Base-Base interactions energy: -479.829 where: short stacking energy: -215.058 Base-Backbone interact. energy: -0.653 local terms energy: -233.892139 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -835.543182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.543182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.943182 (E_RNA) where: Base-Base interactions energy: -467.950 where: short stacking energy: -199.267 Base-Backbone interact. energy: -0.717 local terms energy: -237.276232 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: -129.600 (S_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: 123 Temperature: 1.250000 Total energy: -794.461711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.461711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.261711 (E_RNA) where: Base-Base interactions energy: -461.975 where: short stacking energy: -186.140 Base-Backbone interact. energy: -0.845 local terms energy: -198.441787 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -766.429874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.429874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.629874 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.936 local terms energy: -212.873750 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -768.083771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.083771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.683771 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -175.152 Base-Backbone interact. energy: -0.568 local terms energy: -203.039018 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1015.613129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.613129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.413129 (E_RNA) where: Base-Base interactions energy: -597.213 where: short stacking energy: -276.443 Base-Backbone interact. energy: -1.409 local terms energy: -283.790820 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -74.679 Dist. restrs. and SS energy: -133.200 (S_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: 124 Temperature: 0.950000 Total energy: -983.452655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.452655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.652655 (E_RNA) where: Base-Base interactions energy: -598.357 where: short stacking energy: -250.654 Base-Backbone interact. energy: -2.479 local terms energy: -254.816515 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -958.582568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.582568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.382568 (E_RNA) where: Base-Base interactions energy: -552.414 where: short stacking energy: -258.879 Base-Backbone interact. energy: -0.726 local terms energy: -272.242330 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -898.884672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.884672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.084672 (E_RNA) where: Base-Base interactions energy: -504.739 where: short stacking energy: -208.076 Base-Backbone interact. energy: -2.069 local terms energy: -255.276404 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -850.574347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.574347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.774347 (E_RNA) where: Base-Base interactions energy: -487.395 where: short stacking energy: -218.696 Base-Backbone interact. energy: -0.597 local terms energy: -225.782447 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -877.390648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.390648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.190648 (E_RNA) where: Base-Base interactions energy: -517.263 where: short stacking energy: -206.479 Base-Backbone interact. energy: -0.059 local terms energy: -226.868358 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -833.023661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.023661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.223661 (E_RNA) where: Base-Base interactions energy: -478.404 where: short stacking energy: -214.844 Base-Backbone interact. energy: -0.932 local terms energy: -216.887431 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -784.071560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.071560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.071560 (E_RNA) where: Base-Base interactions energy: -452.515 where: short stacking energy: -179.943 Base-Backbone interact. energy: -1.177 local terms energy: -195.379310 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -754.072498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.072498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.672498 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -163.146 Base-Backbone interact. energy: 0.311 local terms energy: -204.973268 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -734.480841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.480841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880841 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.880 local terms energy: -192.533628 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1034.382665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.382665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.382665 (E_RNA) where: Base-Base interactions energy: -613.803 where: short stacking energy: -288.534 Base-Backbone interact. energy: -0.835 local terms energy: -284.744950 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -75.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -984.402820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.402820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.602820 (E_RNA) where: Base-Base interactions energy: -559.794 where: short stacking energy: -253.646 Base-Backbone interact. energy: -1.001 local terms energy: -286.808029 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -967.008545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.008545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.408545 (E_RNA) where: Base-Base interactions energy: -590.737 where: short stacking energy: -236.829 Base-Backbone interact. energy: -3.028 local terms energy: -243.643675 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -864.109309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.109309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.509309 (E_RNA) where: Base-Base interactions energy: -503.909 where: short stacking energy: -217.212 Base-Backbone interact. energy: -0.696 local terms energy: -229.904196 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -847.492596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.492596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.692596 (E_RNA) where: Base-Base interactions energy: -497.352 where: short stacking energy: -215.296 Base-Backbone interact. energy: -0.916 local terms energy: -212.424738 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -859.680515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.680515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.080515 (E_RNA) where: Base-Base interactions energy: -497.731 where: short stacking energy: -201.289 Base-Backbone interact. energy: -1.133 local terms energy: -231.216753 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -841.140733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.140733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.140733 (E_RNA) where: Base-Base interactions energy: -484.043 where: short stacking energy: -202.969 Base-Backbone interact. energy: 0.179 local terms energy: -222.276690 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -763.001122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.001122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.601122 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.148 local terms energy: -193.310341 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -778.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.570394 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -174.845 Base-Backbone interact. energy: 1.190 local terms energy: -216.604014 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -724.159146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.159146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359146 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -167.052 Base-Backbone interact. energy: 4.397 local terms energy: -182.309039 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1020.494130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.494130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.694130 (E_RNA) where: Base-Base interactions energy: -603.587 where: short stacking energy: -274.794 Base-Backbone interact. energy: 0.688 local terms energy: -280.794725 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -80.644 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -981.950777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.950777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.950777 (E_RNA) where: Base-Base interactions energy: -576.826 where: short stacking energy: -277.194 Base-Backbone interact. energy: 0.517 local terms energy: -270.642708 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -79.159 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 1.000000 Total energy: -961.638418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.638418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.038418 (E_RNA) where: Base-Base interactions energy: -577.002 where: short stacking energy: -241.409 Base-Backbone interact. energy: -3.506 local terms energy: -251.531027 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -872.474207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.474207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.674207 (E_RNA) where: Base-Base interactions energy: -500.918 where: short stacking energy: -230.653 Base-Backbone interact. energy: -0.959 local terms energy: -233.797162 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -859.101648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.101648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.101648 (E_RNA) where: Base-Base interactions energy: -493.908 where: short stacking energy: -221.143 Base-Backbone interact. energy: 0.758 local terms energy: -230.952144 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -845.626461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.626461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.626461 (E_RNA) where: Base-Base interactions energy: -489.243 where: short stacking energy: -208.662 Base-Backbone interact. energy: -1.430 local terms energy: -219.953796 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -835.511200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.511200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.511200 (E_RNA) where: Base-Base interactions energy: -481.699 where: short stacking energy: -204.985 Base-Backbone interact. energy: -1.221 local terms energy: -217.591347 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -775.793767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.793767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.793767 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -181.021 Base-Backbone interact. energy: 1.574 local terms energy: -203.397331 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -765.876544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.876544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.276544 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -180.319 Base-Backbone interact. energy: 2.004 local terms energy: -206.721634 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -711.553226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.553226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553226 (E_RNA) where: Base-Base interactions energy: -372.837 where: short stacking energy: -148.914 Base-Backbone interact. energy: 2.178 local terms energy: -214.893369 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: -126.000 (S_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: 127 Temperature: 0.900000 Total energy: -1011.367769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.367769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.567769 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -256.821 Base-Backbone interact. energy: 0.018 local terms energy: -277.716990 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -994.994204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.994204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.794204 (E_RNA) where: Base-Base interactions energy: -594.179 where: short stacking energy: -251.675 Base-Backbone interact. energy: -0.494 local terms energy: -267.121538 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -955.950942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.950942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.950942 (E_RNA) where: Base-Base interactions energy: -556.061 where: short stacking energy: -251.279 Base-Backbone interact. energy: -0.437 local terms energy: -264.452879 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -882.857505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.857505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.857505 (E_RNA) where: Base-Base interactions energy: -511.160 where: short stacking energy: -224.599 Base-Backbone interact. energy: -0.042 local terms energy: -236.654699 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -857.765604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.765604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.965604 (E_RNA) where: Base-Base interactions energy: -496.570 where: short stacking energy: -217.791 Base-Backbone interact. energy: 0.740 local terms energy: -225.136400 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -861.478148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.478148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.478148 (E_RNA) where: Base-Base interactions energy: -496.816 where: short stacking energy: -200.285 Base-Backbone interact. energy: -1.580 local terms energy: -228.081750 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -856.032012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.032012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.632012 (E_RNA) where: Base-Base interactions energy: -488.784 where: short stacking energy: -217.359 Base-Backbone interact. energy: -1.169 local terms energy: -234.679133 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -801.623249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.623249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.823249 (E_RNA) where: Base-Base interactions energy: -458.822 where: short stacking energy: -181.338 Base-Backbone interact. energy: 2.793 local terms energy: -208.794271 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -735.887564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.887564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887564 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -147.969 Base-Backbone interact. energy: -1.364 local terms energy: -192.318439 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -729.943763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.943763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.343763 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -149.383 Base-Backbone interact. energy: -1.164 local terms energy: -193.399703 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1019.890978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.890978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.090978 (E_RNA) where: Base-Base interactions energy: -608.966 where: short stacking energy: -275.993 Base-Backbone interact. energy: 0.767 local terms energy: -274.892113 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -973.557178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.557178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.357178 (E_RNA) where: Base-Base interactions energy: -571.259 where: short stacking energy: -238.736 Base-Backbone interact. energy: -2.359 local terms energy: -266.739484 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -924.132350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.132350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.332350 (E_RNA) where: Base-Base interactions energy: -540.674 where: short stacking energy: -221.622 Base-Backbone interact. energy: -0.498 local terms energy: -246.160582 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -941.465694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.465694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.665694 (E_RNA) where: Base-Base interactions energy: -546.898 where: short stacking energy: -245.726 Base-Backbone interact. energy: 0.857 local terms energy: -258.624987 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -848.767729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.767729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.967729 (E_RNA) where: Base-Base interactions energy: -478.396 where: short stacking energy: -201.314 Base-Backbone interact. energy: -1.286 local terms energy: -232.286023 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -882.722640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.722640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.722640 (E_RNA) where: Base-Base interactions energy: -508.475 where: short stacking energy: -224.294 Base-Backbone interact. energy: -0.438 local terms energy: -238.809849 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -823.331566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.331566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.931566 (E_RNA) where: Base-Base interactions energy: -470.810 where: short stacking energy: -200.983 Base-Backbone interact. energy: 1.875 local terms energy: -222.995773 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -797.807771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.807771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.807771 (E_RNA) where: Base-Base interactions energy: -463.569 where: short stacking energy: -185.072 Base-Backbone interact. energy: -0.046 local terms energy: -199.193226 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -754.090162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.090162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.290162 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -170.766 Base-Backbone interact. energy: 2.884 local terms energy: -209.226330 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -707.246466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.246466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846466 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -135.739 Base-Backbone interact. energy: 3.471 local terms energy: -182.501964 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1032.356856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.356856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.556856 (E_RNA) where: Base-Base interactions energy: -614.984 where: short stacking energy: -259.539 Base-Backbone interact. energy: 0.305 local terms energy: -280.878068 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -996.671830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.671830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.271830 (E_RNA) where: Base-Base interactions energy: -589.882 where: short stacking energy: -228.913 Base-Backbone interact. energy: -2.593 local terms energy: -272.796873 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -909.301536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.301536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.301536 (E_RNA) where: Base-Base interactions energy: -540.211 where: short stacking energy: -232.502 Base-Backbone interact. energy: 0.520 local terms energy: -234.610151 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -952.535096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.535096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.535096 (E_RNA) where: Base-Base interactions energy: -554.628 where: short stacking energy: -261.225 Base-Backbone interact. energy: -0.350 local terms energy: -262.557206 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -73.614 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -849.913661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.913661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.113661 (E_RNA) where: Base-Base interactions energy: -471.167 where: short stacking energy: -203.357 Base-Backbone interact. energy: -1.087 local terms energy: -240.860126 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -873.667016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.667016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.867016 (E_RNA) where: Base-Base interactions energy: -522.646 where: short stacking energy: -205.236 Base-Backbone interact. energy: -0.975 local terms energy: -213.245398 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -838.347345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.347345 (E_RNA) where: Base-Base interactions energy: -476.030 where: short stacking energy: -199.702 Base-Backbone interact. energy: -0.158 local terms energy: -227.159840 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -809.281348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.281348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.881348 (E_RNA) where: Base-Base interactions energy: -456.670 where: short stacking energy: -195.201 Base-Backbone interact. energy: 2.836 local terms energy: -224.048201 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -733.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.326853 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -170.182 Base-Backbone interact. energy: 0.550 local terms energy: -189.285394 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -699.729883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.729883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129883 (E_RNA) where: Base-Base interactions energy: -395.456 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.911 local terms energy: -182.763504 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1023.106104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.106104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.306104 (E_RNA) where: Base-Base interactions energy: -625.585 where: short stacking energy: -277.283 Base-Backbone interact. energy: -0.485 local terms energy: -260.236509 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -990.898725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.898725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.898725 (E_RNA) where: Base-Base interactions energy: -593.335 where: short stacking energy: -239.274 Base-Backbone interact. energy: -0.895 local terms energy: -261.668076 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -978.809218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.809218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.809218 (E_RNA) where: Base-Base interactions energy: -572.083 where: short stacking energy: -256.844 Base-Backbone interact. energy: -0.990 local terms energy: -270.735465 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -69.525 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -888.137757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.137757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.937757 (E_RNA) where: Base-Base interactions energy: -522.243 where: short stacking energy: -211.781 Base-Backbone interact. energy: -0.691 local terms energy: -232.004545 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -889.542827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.542827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.742827 (E_RNA) where: Base-Base interactions energy: -527.149 where: short stacking energy: -216.796 Base-Backbone interact. energy: -2.034 local terms energy: -223.559901 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -842.838244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.838244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.838244 (E_RNA) where: Base-Base interactions energy: -486.448 where: short stacking energy: -211.730 Base-Backbone interact. energy: -1.029 local terms energy: -220.361394 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -833.237284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.237284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.237284 (E_RNA) where: Base-Base interactions energy: -478.109 where: short stacking energy: -205.170 Base-Backbone interact. energy: -0.642 local terms energy: -219.486096 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -815.612036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.612036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.412036 (E_RNA) where: Base-Base interactions energy: -474.071 where: short stacking energy: -198.794 Base-Backbone interact. energy: -0.187 local terms energy: -208.154111 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -741.070303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.070303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070303 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.649 local terms energy: -196.082395 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -762.562607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.562607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.562607 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.101 local terms energy: -192.612669 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: -135.000 (S_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: 131 Temperature: 0.900000 Total energy: -1012.728677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.728677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.728677 (E_RNA) where: Base-Base interactions energy: -609.533 where: short stacking energy: -260.335 Base-Backbone interact. energy: -0.505 local terms energy: -267.690819 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1004.212991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.212991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.812991 (E_RNA) where: Base-Base interactions energy: -613.212 where: short stacking energy: -241.295 Base-Backbone interact. energy: -1.666 local terms energy: -257.935152 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -976.729416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.729416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.929416 (E_RNA) where: Base-Base interactions energy: -559.692 where: short stacking energy: -269.305 Base-Backbone interact. energy: -0.252 local terms energy: -279.985127 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -903.205998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.205998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.205998 (E_RNA) where: Base-Base interactions energy: -527.880 where: short stacking energy: -230.123 Base-Backbone interact. energy: -0.814 local terms energy: -239.512170 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -871.938099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.938099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.738099 (E_RNA) where: Base-Base interactions energy: -519.365 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.786 local terms energy: -218.587310 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -851.966891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.966891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.166891 (E_RNA) where: Base-Base interactions energy: -478.205 where: short stacking energy: -203.278 Base-Backbone interact. energy: -1.525 local terms energy: -235.436734 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -808.611792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.611792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.811792 (E_RNA) where: Base-Base interactions energy: -437.101 where: short stacking energy: -192.738 Base-Backbone interact. energy: -0.519 local terms energy: -234.191450 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -817.538724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.538724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.538724 (E_RNA) where: Base-Base interactions energy: -463.714 where: short stacking energy: -203.598 Base-Backbone interact. energy: -0.643 local terms energy: -218.181293 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -736.778639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.778639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178639 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -157.469 Base-Backbone interact. energy: 3.586 local terms energy: -180.719447 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -710.616570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.616570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416570 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -164.411 Base-Backbone interact. energy: 3.584 local terms energy: -198.071033 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1017.553825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.553825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.353825 (E_RNA) where: Base-Base interactions energy: -605.891 where: short stacking energy: -267.867 Base-Backbone interact. energy: -1.250 local terms energy: -277.213102 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: -133.200 (S_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: -979.633476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.633476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.633476 (E_RNA) where: Base-Base interactions energy: -595.318 where: short stacking energy: -237.208 Base-Backbone interact. energy: -3.230 local terms energy: -246.085411 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: -135.000 (S_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: 132 Temperature: 1.000000 Total energy: -931.935969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.935969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.935969 (E_RNA) where: Base-Base interactions energy: -541.828 where: short stacking energy: -236.828 Base-Backbone interact. energy: -0.321 local terms energy: -254.787359 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -950.352554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.352554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.952554 (E_RNA) where: Base-Base interactions energy: -548.480 where: short stacking energy: -256.530 Base-Backbone interact. energy: -1.077 local terms energy: -269.395468 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -872.520190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.520190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.320190 (E_RNA) where: Base-Base interactions energy: -504.899 where: short stacking energy: -220.120 Base-Backbone interact. energy: 1.394 local terms energy: -235.815291 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -836.096565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.096565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.496565 (E_RNA) where: Base-Base interactions energy: -500.005 where: short stacking energy: -208.015 Base-Backbone interact. energy: 1.330 local terms energy: -207.822292 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -832.028181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.028181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.228181 (E_RNA) where: Base-Base interactions energy: -473.200 where: short stacking energy: -220.774 Base-Backbone interact. energy: 2.874 local terms energy: -224.902926 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -811.498904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.498904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.698904 (E_RNA) where: Base-Base interactions energy: -471.430 where: short stacking energy: -206.376 Base-Backbone interact. energy: 2.298 local terms energy: -205.566528 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -744.894553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.894553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.094553 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.081 local terms energy: -218.110329 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -741.857233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.857233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.057233 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.789 local terms energy: -195.291755 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1020.815362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.815362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.815362 (E_RNA) where: Base-Base interactions energy: -608.259 where: short stacking energy: -280.094 Base-Backbone interact. energy: -0.127 local terms energy: -277.429646 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -78.237 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -970.020354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.020354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.820354 (E_RNA) where: Base-Base interactions energy: -580.645 where: short stacking energy: -242.184 Base-Backbone interact. energy: 0.176 local terms energy: -256.351028 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -56.237 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -926.364880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.364880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.364880 (E_RNA) where: Base-Base interactions energy: -545.588 where: short stacking energy: -224.425 Base-Backbone interact. energy: -0.328 local terms energy: -245.449370 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -930.511531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.511531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.311531 (E_RNA) where: Base-Base interactions energy: -544.288 where: short stacking energy: -248.687 Base-Backbone interact. energy: -1.506 local terms energy: -251.517542 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -68.371 Dist. restrs. and SS energy: -133.200 (S_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: 133 Temperature: 1.100000 Total energy: -867.917903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.917903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.917903 (E_RNA) where: Base-Base interactions energy: -483.625 where: short stacking energy: -215.394 Base-Backbone interact. energy: -0.622 local terms energy: -248.670482 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -854.996947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.996947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.796947 (E_RNA) where: Base-Base interactions energy: -489.779 where: short stacking energy: -207.185 Base-Backbone interact. energy: 0.197 local terms energy: -232.214447 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -838.075874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.075874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.075874 (E_RNA) where: Base-Base interactions energy: -474.462 where: short stacking energy: -209.549 Base-Backbone interact. energy: -1.127 local terms energy: -227.486678 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -821.928323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.928323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.728323 (E_RNA) where: Base-Base interactions energy: -459.080 where: short stacking energy: -191.612 Base-Backbone interact. energy: -0.473 local terms energy: -229.175079 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -776.577241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.577241 (E_RNA) where: Base-Base interactions energy: -448.068 where: short stacking energy: -188.225 Base-Backbone interact. energy: 1.402 local terms energy: -194.911238 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -727.539861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.539861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139861 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -157.762 Base-Backbone interact. energy: 0.062 local terms energy: -185.686947 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1002.120281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.120281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.120281 (E_RNA) where: Base-Base interactions energy: -610.647 where: short stacking energy: -266.803 Base-Backbone interact. energy: -0.663 local terms energy: -255.810312 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -974.383068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.383068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.383068 (E_RNA) where: Base-Base interactions energy: -583.500 where: short stacking energy: -228.720 Base-Backbone interact. energy: -1.618 local terms energy: -254.264890 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -941.907737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.907737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.107737 (E_RNA) where: Base-Base interactions energy: -533.510 where: short stacking energy: -240.158 Base-Backbone interact. energy: -1.250 local terms energy: -270.347039 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -931.884086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.884086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.484086 (E_RNA) where: Base-Base interactions energy: -574.370 where: short stacking energy: -226.107 Base-Backbone interact. energy: -1.704 local terms energy: -224.410768 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -841.110638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.110638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.910638 (E_RNA) where: Base-Base interactions energy: -483.562 where: short stacking energy: -195.394 Base-Backbone interact. energy: -0.813 local terms energy: -223.535919 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -834.580682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.580682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.380682 (E_RNA) where: Base-Base interactions energy: -463.792 where: short stacking energy: -205.565 Base-Backbone interact. energy: -1.454 local terms energy: -236.134575 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -858.754549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.754549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.554549 (E_RNA) where: Base-Base interactions energy: -481.484 where: short stacking energy: -208.788 Base-Backbone interact. energy: -2.023 local terms energy: -242.047554 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -812.794119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.794119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.594119 (E_RNA) where: Base-Base interactions energy: -470.347 where: short stacking energy: -197.835 Base-Backbone interact. energy: -0.985 local terms energy: -208.262503 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -709.202959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.202959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602959 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -151.721 Base-Backbone interact. energy: -1.446 local terms energy: -192.445054 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -756.743098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.743098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.143098 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -183.225 Base-Backbone interact. energy: -0.429 local terms energy: -194.286766 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1014.819811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.819811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.819811 (E_RNA) where: Base-Base interactions energy: -595.495 where: short stacking energy: -270.378 Base-Backbone interact. energy: -0.120 local terms energy: -284.205058 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -75.877 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -981.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.754557 (E_RNA) where: Base-Base interactions energy: -610.385 where: short stacking energy: -252.672 Base-Backbone interact. energy: -0.583 local terms energy: -237.786547 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -972.621919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.621919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.621919 (E_RNA) where: Base-Base interactions energy: -554.201 where: short stacking energy: -254.343 Base-Backbone interact. energy: -0.675 local terms energy: -282.745388 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -71.359 Dist. restrs. and SS energy: -135.000 (S_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: 135 Temperature: 1.050000 Total energy: -942.616731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.616731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.416731 (E_RNA) where: Base-Base interactions energy: -568.449 where: short stacking energy: -249.418 Base-Backbone interact. energy: -1.469 local terms energy: -239.498260 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: -133.200 (S_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: 135 Temperature: 1.100000 Total energy: -843.386140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.386140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.386140 (E_RNA) where: Base-Base interactions energy: -492.327 where: short stacking energy: -198.037 Base-Backbone interact. energy: -0.781 local terms energy: -215.278531 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -847.394257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.394257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.394257 (E_RNA) where: Base-Base interactions energy: -483.236 where: short stacking energy: -209.777 Base-Backbone interact. energy: -0.401 local terms energy: -228.758041 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -835.729258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.729258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.729258 (E_RNA) where: Base-Base interactions energy: -489.474 where: short stacking energy: -203.700 Base-Backbone interact. energy: -0.830 local terms energy: -210.424896 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -804.181260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.181260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.981260 (E_RNA) where: Base-Base interactions energy: -449.238 where: short stacking energy: -192.203 Base-Backbone interact. energy: -1.464 local terms energy: -220.279223 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -710.563595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.563595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.963595 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -160.073 Base-Backbone interact. energy: -3.413 local terms energy: -189.895369 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -727.111185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.111185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311185 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.636 local terms energy: -192.910216 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1013.400529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.400529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.600529 (E_RNA) where: Base-Base interactions energy: -599.476 where: short stacking energy: -266.569 Base-Backbone interact. energy: 0.240 local terms energy: -277.364237 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -75.711 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -978.193800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.193800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.993800 (E_RNA) where: Base-Base interactions energy: -577.223 where: short stacking energy: -241.597 Base-Backbone interact. energy: -0.896 local terms energy: -266.874861 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -948.967516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.967516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.967516 (E_RNA) where: Base-Base interactions energy: -546.369 where: short stacking energy: -243.458 Base-Backbone interact. energy: -0.152 local terms energy: -267.446245 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: -135.000 (S_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: -912.053290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.853290 (E_RNA) where: Base-Base interactions energy: -538.852 where: short stacking energy: -215.230 Base-Backbone interact. energy: 0.992 local terms energy: -240.994084 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -840.456521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.456521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.656521 (E_RNA) where: Base-Base interactions energy: -476.865 where: short stacking energy: -194.855 Base-Backbone interact. energy: -1.887 local terms energy: -224.904678 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -819.126495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.126495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.326495 (E_RNA) where: Base-Base interactions energy: -480.028 where: short stacking energy: -203.357 Base-Backbone interact. energy: 0.547 local terms energy: -202.845238 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -851.949541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.949541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.549541 (E_RNA) where: Base-Base interactions energy: -491.153 where: short stacking energy: -206.114 Base-Backbone interact. energy: -1.142 local terms energy: -228.254447 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -798.819071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.819071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.019071 (E_RNA) where: Base-Base interactions energy: -444.164 where: short stacking energy: -180.932 Base-Backbone interact. energy: -1.193 local terms energy: -216.661580 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -708.214035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.214035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614035 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -159.949 Base-Backbone interact. energy: -1.660 local terms energy: -179.742975 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -687.541566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.541566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741566 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -144.780 Base-Backbone interact. energy: 1.049 local terms energy: -180.854062 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1005.489765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.489765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.689765 (E_RNA) where: Base-Base interactions energy: -590.400 where: short stacking energy: -256.129 Base-Backbone interact. energy: 1.523 local terms energy: -279.813569 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -968.454341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.454341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.454341 (E_RNA) where: Base-Base interactions energy: -561.547 where: short stacking energy: -255.556 Base-Backbone interact. energy: 0.101 local terms energy: -272.008721 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -73.091 Dist. restrs. and SS energy: -135.000 (S_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: -968.028761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.028761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.028761 (E_RNA) where: Base-Base interactions energy: -580.241 where: short stacking energy: -248.078 Base-Backbone interact. energy: 1.979 local terms energy: -254.767265 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: -135.000 (S_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: -886.667133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.667133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.267133 (E_RNA) where: Base-Base interactions energy: -514.265 where: short stacking energy: -215.658 Base-Backbone interact. energy: 2.341 local terms energy: -243.342348 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -886.853755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.853755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.853755 (E_RNA) where: Base-Base interactions energy: -494.632 where: short stacking energy: -237.644 Base-Backbone interact. energy: -1.280 local terms energy: -255.942105 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -821.375447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.375447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.375447 (E_RNA) where: Base-Base interactions energy: -495.278 where: short stacking energy: -207.547 Base-Backbone interact. energy: -1.164 local terms energy: -189.934120 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -917.670821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.670821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.270821 (E_RNA) where: Base-Base interactions energy: -546.476 where: short stacking energy: -228.229 Base-Backbone interact. energy: -0.230 local terms energy: -239.564884 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -793.732567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.732567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.932567 (E_RNA) where: Base-Base interactions energy: -447.203 where: short stacking energy: -186.231 Base-Backbone interact. energy: -0.849 local terms energy: -208.881192 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -727.621904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.621904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821904 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.652 local terms energy: -210.298421 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -676.076828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.076828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.476828 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -134.141 Base-Backbone interact. energy: 2.034 local terms energy: -180.080684 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1015.540948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.540948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.140948 (E_RNA) where: Base-Base interactions energy: -600.406 where: short stacking energy: -270.220 Base-Backbone interact. energy: -1.007 local terms energy: -282.727456 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -988.068004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.068004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.268004 (E_RNA) where: Base-Base interactions energy: -574.346 where: short stacking energy: -246.758 Base-Backbone interact. energy: 2.368 local terms energy: -279.289656 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -964.059908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.059908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.059908 (E_RNA) where: Base-Base interactions energy: -580.028 where: short stacking energy: -234.594 Base-Backbone interact. energy: -2.209 local terms energy: -246.823209 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -888.609016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.609016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.409016 (E_RNA) where: Base-Base interactions energy: -498.954 where: short stacking energy: -213.223 Base-Backbone interact. energy: -0.853 local terms energy: -255.602137 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -872.119602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.119602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.119602 (E_RNA) where: Base-Base interactions energy: -505.525 where: short stacking energy: -221.476 Base-Backbone interact. energy: -0.402 local terms energy: -231.191759 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -65.765 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -817.502285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.902285 (E_RNA) where: Base-Base interactions energy: -460.563 where: short stacking energy: -192.111 Base-Backbone interact. energy: -0.943 local terms energy: -226.396615 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -852.095907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.095907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.095907 (E_RNA) where: Base-Base interactions energy: -479.552 where: short stacking energy: -216.364 Base-Backbone interact. energy: -0.724 local terms energy: -236.819345 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -807.723449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.723449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.723449 (E_RNA) where: Base-Base interactions energy: -464.764 where: short stacking energy: -185.579 Base-Backbone interact. energy: -0.985 local terms energy: -206.974047 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -742.445964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.445964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.445964 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -161.605 Base-Backbone interact. energy: -1.188 local terms energy: -209.121978 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -695.770662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.770662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370662 (E_RNA) where: Base-Base interactions energy: -384.665 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.942 local terms energy: -187.763565 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: -122.400 (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: 139 Temperature: 0.900000 Total energy: -1015.858291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.858291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.058291 (E_RNA) where: Base-Base interactions energy: -601.003 where: short stacking energy: -275.231 Base-Backbone interact. energy: 0.148 local terms energy: -278.202941 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -987.517215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.517215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.717215 (E_RNA) where: Base-Base interactions energy: -565.722 where: short stacking energy: -251.966 Base-Backbone interact. energy: -0.657 local terms energy: -284.337967 where: bonds (distance) C4'-P energy: -61.357 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -72.700 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -947.813395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.813395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.013395 (E_RNA) where: Base-Base interactions energy: -553.244 where: short stacking energy: -230.493 Base-Backbone interact. energy: -1.855 local terms energy: -255.915104 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -887.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.854647 (E_RNA) where: Base-Base interactions energy: -536.637 where: short stacking energy: -217.663 Base-Backbone interact. energy: -1.029 local terms energy: -218.188208 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -853.884296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.884296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.684296 (E_RNA) where: Base-Base interactions energy: -469.189 where: short stacking energy: -210.539 Base-Backbone interact. energy: -0.527 local terms energy: -250.967750 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -863.673598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.673598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.873598 (E_RNA) where: Base-Base interactions energy: -487.732 where: short stacking energy: -205.273 Base-Backbone interact. energy: 0.588 local terms energy: -239.729412 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -794.741879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.741879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.341879 (E_RNA) where: Base-Base interactions energy: -451.511 where: short stacking energy: -164.491 Base-Backbone interact. energy: -1.070 local terms energy: -210.760626 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -823.357174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.357174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.557174 (E_RNA) where: Base-Base interactions energy: -465.706 where: short stacking energy: -196.515 Base-Backbone interact. energy: -0.817 local terms energy: -220.034640 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: -136.800 (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: 139 Temperature: 1.300000 Total energy: -717.690908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.690908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090908 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -178.063 Base-Backbone interact. energy: -0.457 local terms energy: -185.193409 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -701.174604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.174604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374604 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -154.850 Base-Backbone interact. energy: -1.049 local terms energy: -207.576939 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1005.622004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.622004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.822004 (E_RNA) where: Base-Base interactions energy: -587.574 where: short stacking energy: -263.711 Base-Backbone interact. energy: -1.098 local terms energy: -280.149273 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -971.556979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.556979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.556979 (E_RNA) where: Base-Base interactions energy: -577.570 where: short stacking energy: -260.061 Base-Backbone interact. energy: -1.339 local terms energy: -257.648319 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -75.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -954.817143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.817143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.817143 (E_RNA) where: Base-Base interactions energy: -562.831 where: short stacking energy: -236.228 Base-Backbone interact. energy: 0.656 local terms energy: -257.642634 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: -135.000 (S_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: 140 Temperature: 1.050000 Total energy: -871.815113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.815113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.215113 (E_RNA) where: Base-Base interactions energy: -503.963 where: short stacking energy: -208.697 Base-Backbone interact. energy: -0.648 local terms energy: -237.604011 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -890.128226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.128226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.328226 (E_RNA) where: Base-Base interactions energy: -506.444 where: short stacking energy: -206.857 Base-Backbone interact. energy: -0.314 local terms energy: -246.570254 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -838.055060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.055060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.855060 (E_RNA) where: Base-Base interactions energy: -474.574 where: short stacking energy: -194.921 Base-Backbone interact. energy: -0.788 local terms energy: -229.493202 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -849.451033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.451033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.051033 (E_RNA) where: Base-Base interactions energy: -493.351 where: short stacking energy: -206.860 Base-Backbone interact. energy: 0.157 local terms energy: -224.856428 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -131.400 (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: 140 Temperature: 1.250000 Total energy: -823.118513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.118513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.118513 (E_RNA) where: Base-Base interactions energy: -483.102 where: short stacking energy: -205.803 Base-Backbone interact. energy: 0.634 local terms energy: -205.650897 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -724.429985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.429985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229985 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.711 local terms energy: -188.087848 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -709.003710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.003710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203710 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.869 local terms energy: -156.055965 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1014.420614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.420614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.620614 (E_RNA) where: Base-Base interactions energy: -607.342 where: short stacking energy: -263.869 Base-Backbone interact. energy: -1.488 local terms energy: -268.789918 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -968.871489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.871489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.871489 (E_RNA) where: Base-Base interactions energy: -557.058 where: short stacking energy: -250.417 Base-Backbone interact. energy: -0.559 local terms energy: -276.254865 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -954.414533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.414533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.414533 (E_RNA) where: Base-Base interactions energy: -563.325 where: short stacking energy: -227.157 Base-Backbone interact. energy: -2.046 local terms energy: -254.043707 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -927.154403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.154403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.354403 (E_RNA) where: Base-Base interactions energy: -528.341 where: short stacking energy: -238.894 Base-Backbone interact. energy: -0.242 local terms energy: -261.771558 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -861.570417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.570417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.170417 (E_RNA) where: Base-Base interactions energy: -488.881 where: short stacking energy: -203.510 Base-Backbone interact. energy: 0.213 local terms energy: -241.502026 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -840.897308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.897308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.897308 (E_RNA) where: Base-Base interactions energy: -482.386 where: short stacking energy: -214.684 Base-Backbone interact. energy: -0.824 local terms energy: -222.687228 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -798.714236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.714236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.714236 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.495 local terms energy: -225.257053 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -797.213263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.213263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.213263 (E_RNA) where: Base-Base interactions energy: -452.380 where: short stacking energy: -186.862 Base-Backbone interact. energy: 7.581 local terms energy: -217.414594 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -700.400644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.400644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000644 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -154.923 Base-Backbone interact. energy: 3.896 local terms energy: -199.935464 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -717.546658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.546658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.146658 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -159.433 Base-Backbone interact. energy: 0.072 local terms energy: -179.474594 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1008.653720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.653720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.653720 (E_RNA) where: Base-Base interactions energy: -589.085 where: short stacking energy: -259.873 Base-Backbone interact. energy: 1.175 local terms energy: -285.743685 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -988.642460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.642460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.842460 (E_RNA) where: Base-Base interactions energy: -576.938 where: short stacking energy: -272.192 Base-Backbone interact. energy: -0.995 local terms energy: -273.910188 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -956.464139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.464139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.664139 (E_RNA) where: Base-Base interactions energy: -563.681 where: short stacking energy: -247.228 Base-Backbone interact. energy: -0.771 local terms energy: -255.212315 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -947.026550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.026550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.026550 (E_RNA) where: Base-Base interactions energy: -563.399 where: short stacking energy: -228.108 Base-Backbone interact. energy: 2.294 local terms energy: -250.921031 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -872.375271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.375271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.175271 (E_RNA) where: Base-Base interactions energy: -500.141 where: short stacking energy: -224.530 Base-Backbone interact. energy: -1.324 local terms energy: -237.710717 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -793.028964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.028964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.028964 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -188.573 Base-Backbone interact. energy: -0.118 local terms energy: -227.884847 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -812.021501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.021501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.421501 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.163 local terms energy: -236.010718 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -804.125693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.125693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.125693 (E_RNA) where: Base-Base interactions energy: -460.883 where: short stacking energy: -181.235 Base-Backbone interact. energy: -2.293 local terms energy: -205.949878 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -744.921172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.921172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.121172 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -173.168 Base-Backbone interact. energy: -1.556 local terms energy: -189.046049 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -711.992114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.992114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.792114 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -164.986 Base-Backbone interact. energy: -1.895 local terms energy: -188.880679 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1040.869372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.869372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.069372 (E_RNA) where: Base-Base interactions energy: -619.705 where: short stacking energy: -283.071 Base-Backbone interact. energy: -1.537 local terms energy: -282.827639 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -990.113730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.113730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.313730 (E_RNA) where: Base-Base interactions energy: -585.711 where: short stacking energy: -283.909 Base-Backbone interact. energy: -0.001 local terms energy: -267.601745 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -76.487 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -958.466811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.466811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.666811 (E_RNA) where: Base-Base interactions energy: -555.668 where: short stacking energy: -249.536 Base-Backbone interact. energy: -1.172 local terms energy: -264.826726 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -956.150498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.150498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.350498 (E_RNA) where: Base-Base interactions energy: -569.488 where: short stacking energy: -227.787 Base-Backbone interact. energy: -0.814 local terms energy: -249.049170 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -872.596203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.596203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.596203 (E_RNA) where: Base-Base interactions energy: -497.951 where: short stacking energy: -211.431 Base-Backbone interact. energy: -1.169 local terms energy: -238.475614 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -820.649096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.649096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.649096 (E_RNA) where: Base-Base interactions energy: -460.315 where: short stacking energy: -190.827 Base-Backbone interact. energy: -0.415 local terms energy: -224.919007 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -806.782727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.782727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.782727 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -204.723 Base-Backbone interact. energy: -0.466 local terms energy: -233.703887 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -794.934191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.934191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.134191 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -173.032 Base-Backbone interact. energy: 1.238 local terms energy: -218.366235 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: -136.800 (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: 143 Temperature: 1.300000 Total energy: -734.208417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.208417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.208417 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -180.088 Base-Backbone interact. energy: 1.552 local terms energy: -191.059679 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -695.896960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.896960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296960 (E_RNA) where: Base-Base interactions energy: -378.207 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.924 local terms energy: -196.165914 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1021.951725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.951725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.151725 (E_RNA) where: Base-Base interactions energy: -600.724 where: short stacking energy: -268.275 Base-Backbone interact. energy: -1.216 local terms energy: -283.211572 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -77.568 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -977.427287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.427287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.427287 (E_RNA) where: Base-Base interactions energy: -559.520 where: short stacking energy: -260.382 Base-Backbone interact. energy: -1.544 local terms energy: -281.363926 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -960.443782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.443782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.443782 (E_RNA) where: Base-Base interactions energy: -558.237 where: short stacking energy: -261.223 Base-Backbone interact. energy: -1.645 local terms energy: -265.562298 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -974.346307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.346307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.146307 (E_RNA) where: Base-Base interactions energy: -588.078 where: short stacking energy: -252.220 Base-Backbone interact. energy: -1.209 local terms energy: -251.859059 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -73.882 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -879.114141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.114141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.314141 (E_RNA) where: Base-Base interactions energy: -505.507 where: short stacking energy: -233.170 Base-Backbone interact. energy: -1.173 local terms energy: -235.634177 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -834.862488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.862488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.862488 (E_RNA) where: Base-Base interactions energy: -468.761 where: short stacking energy: -208.824 Base-Backbone interact. energy: -2.358 local terms energy: -228.744251 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -801.322443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.322443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.522443 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -191.522 Base-Backbone interact. energy: -0.597 local terms energy: -217.492723 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: -136.800 (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: 144 Temperature: 1.250000 Total energy: -816.458883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.458883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.458883 (E_RNA) where: Base-Base interactions energy: -455.213 where: short stacking energy: -192.320 Base-Backbone interact. energy: -2.067 local terms energy: -224.179647 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -747.667558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.667558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.667558 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -184.597 Base-Backbone interact. energy: -2.366 local terms energy: -179.813935 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -705.184218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.184218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984218 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -162.522 Base-Backbone interact. energy: 1.040 local terms energy: -165.430242 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1029.231684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.231684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.231684 (E_RNA) where: Base-Base interactions energy: -607.818 where: short stacking energy: -273.092 Base-Backbone interact. energy: -1.915 local terms energy: -284.498596 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -977.999413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.999413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.999413 (E_RNA) where: Base-Base interactions energy: -560.017 where: short stacking energy: -250.374 Base-Backbone interact. energy: -0.447 local terms energy: -282.534863 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -963.619623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.619623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.619623 (E_RNA) where: Base-Base interactions energy: -554.262 where: short stacking energy: -255.715 Base-Backbone interact. energy: -1.698 local terms energy: -272.659548 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -79.863 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -961.156069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.156069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.356069 (E_RNA) where: Base-Base interactions energy: -584.795 where: short stacking energy: -263.204 Base-Backbone interact. energy: -1.010 local terms energy: -238.551030 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -883.346065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.346065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.546065 (E_RNA) where: Base-Base interactions energy: -510.339 where: short stacking energy: -228.616 Base-Backbone interact. energy: 0.997 local terms energy: -237.204054 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -823.199755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.199755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.399755 (E_RNA) where: Base-Base interactions energy: -468.707 where: short stacking energy: -198.780 Base-Backbone interact. energy: 0.537 local terms energy: -218.229960 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -815.769252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.769252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.969252 (E_RNA) where: Base-Base interactions energy: -462.094 where: short stacking energy: -193.017 Base-Backbone interact. energy: -0.151 local terms energy: -216.723765 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: -136.800 (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: 145 Temperature: 1.250000 Total energy: -801.247862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.247862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.647862 (E_RNA) where: Base-Base interactions energy: -460.080 where: short stacking energy: -198.517 Base-Backbone interact. energy: -1.165 local terms energy: -210.402578 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -740.823618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.823618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.423618 (E_RNA) where: Base-Base interactions energy: -407.541 where: short stacking energy: -162.686 Base-Backbone interact. energy: 0.705 local terms energy: -202.588475 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -714.062308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.062308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262308 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -168.653 Base-Backbone interact. energy: 0.810 local terms energy: -183.861090 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1015.552843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.552843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.552843 (E_RNA) where: Base-Base interactions energy: -596.502 where: short stacking energy: -269.060 Base-Backbone interact. energy: -0.634 local terms energy: -283.417219 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -81.285 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -987.017834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.017834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.217834 (E_RNA) where: Base-Base interactions energy: -576.447 where: short stacking energy: -268.310 Base-Backbone interact. energy: -1.749 local terms energy: -272.021646 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -974.584036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.584036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.584036 (E_RNA) where: Base-Base interactions energy: -590.175 where: short stacking energy: -230.190 Base-Backbone interact. energy: -1.804 local terms energy: -247.604374 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -63.996 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -950.988509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.988509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.188509 (E_RNA) where: Base-Base interactions energy: -546.416 where: short stacking energy: -255.464 Base-Backbone interact. energy: -0.857 local terms energy: -266.916167 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -888.374352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.374352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.574352 (E_RNA) where: Base-Base interactions energy: -511.917 where: short stacking energy: -220.770 Base-Backbone interact. energy: -0.886 local terms energy: -238.771132 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -833.934521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.934521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.934521 (E_RNA) where: Base-Base interactions energy: -485.483 where: short stacking energy: -203.532 Base-Backbone interact. energy: 0.786 local terms energy: -214.238415 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -834.073144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.073144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.673144 (E_RNA) where: Base-Base interactions energy: -484.063 where: short stacking energy: -199.840 Base-Backbone interact. energy: -1.710 local terms energy: -216.900376 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: -131.400 (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: 146 Temperature: 1.250000 Total energy: -787.202847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.202847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.402847 (E_RNA) where: Base-Base interactions energy: -453.281 where: short stacking energy: -186.174 Base-Backbone interact. energy: -2.677 local terms energy: -194.444139 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: -136.800 (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: 146 Temperature: 1.300000 Total energy: -755.246663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.246663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.446663 (E_RNA) where: Base-Base interactions energy: -408.143 where: short stacking energy: -173.607 Base-Backbone interact. energy: 1.145 local terms energy: -220.448756 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -711.460611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.460611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460611 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.807 local terms energy: -185.929744 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: -126.000 (S_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: 147 Temperature: 0.900000 Total energy: -1023.847659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.847659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.047659 (E_RNA) where: Base-Base interactions energy: -598.535 where: short stacking energy: -273.612 Base-Backbone interact. energy: -1.091 local terms energy: -287.421982 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -49.112 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -976.907642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.907642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.107642 (E_RNA) where: Base-Base interactions energy: -579.342 where: short stacking energy: -234.047 Base-Backbone interact. energy: -2.268 local terms energy: -258.498236 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -953.981261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.981261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.981261 (E_RNA) where: Base-Base interactions energy: -556.095 where: short stacking energy: -240.683 Base-Backbone interact. energy: -0.972 local terms energy: -261.914053 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -937.558426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.558426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.758426 (E_RNA) where: Base-Base interactions energy: -545.285 where: short stacking energy: -244.307 Base-Backbone interact. energy: 5.478 local terms energy: -260.950896 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -888.262161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.262161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.062161 (E_RNA) where: Base-Base interactions energy: -511.934 where: short stacking energy: -225.838 Base-Backbone interact. energy: -0.901 local terms energy: -242.227669 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -840.437743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.437743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.437743 (E_RNA) where: Base-Base interactions energy: -466.943 where: short stacking energy: -195.493 Base-Backbone interact. energy: 0.110 local terms energy: -238.603880 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -797.859361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.859361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.459361 (E_RNA) where: Base-Base interactions energy: -450.930 where: short stacking energy: -189.390 Base-Backbone interact. energy: -1.082 local terms energy: -214.446896 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: -131.400 (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: 147 Temperature: 1.250000 Total energy: -786.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.379981 (E_RNA) where: Base-Base interactions energy: -449.690 where: short stacking energy: -191.836 Base-Backbone interact. energy: -0.299 local terms energy: -199.391379 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -136.800 (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: 147 Temperature: 1.300000 Total energy: -752.713768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.713768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.913768 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.281 local terms energy: -201.233374 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -697.425937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.425937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025937 (E_RNA) where: Base-Base interactions energy: -402.587 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.257 local terms energy: -172.181156 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1031.141898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.141898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.341898 (E_RNA) where: Base-Base interactions energy: -614.155 where: short stacking energy: -270.222 Base-Backbone interact. energy: -0.817 local terms energy: -279.370456 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1005.706369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.706369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.706369 (E_RNA) where: Base-Base interactions energy: -610.328 where: short stacking energy: -244.100 Base-Backbone interact. energy: -1.675 local terms energy: -258.703653 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -942.068993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.068993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.868993 (E_RNA) where: Base-Base interactions energy: -544.118 where: short stacking energy: -253.731 Base-Backbone interact. energy: -0.077 local terms energy: -264.674391 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -936.471020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.471020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.671020 (E_RNA) where: Base-Base interactions energy: -542.821 where: short stacking energy: -244.685 Base-Backbone interact. energy: 0.545 local terms energy: -257.395048 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -890.022683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.022683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.022683 (E_RNA) where: Base-Base interactions energy: -504.783 where: short stacking energy: -235.655 Base-Backbone interact. energy: -0.476 local terms energy: -249.764231 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -833.250171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.250171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.450171 (E_RNA) where: Base-Base interactions energy: -457.485 where: short stacking energy: -206.047 Base-Backbone interact. energy: -0.575 local terms energy: -238.390135 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -800.277298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.277298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.277298 (E_RNA) where: Base-Base interactions energy: -446.037 where: short stacking energy: -189.433 Base-Backbone interact. energy: -0.382 local terms energy: -218.858270 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: -135.000 (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: 148 Temperature: 1.250000 Total energy: -811.834479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.834479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.834479 (E_RNA) where: Base-Base interactions energy: -452.894 where: short stacking energy: -192.131 Base-Backbone interact. energy: -0.016 local terms energy: -223.924804 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -768.041637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.041637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.641637 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -174.235 Base-Backbone interact. energy: 1.015 local terms energy: -212.151740 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -735.414720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.414720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.414720 (E_RNA) where: Base-Base interactions energy: -399.302 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.970 local terms energy: -209.142097 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: -126.000 (S_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: 149 Temperature: 0.900000 Total energy: -1035.097553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.097553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.297553 (E_RNA) where: Base-Base interactions energy: -614.280 where: short stacking energy: -278.481 Base-Backbone interact. energy: -0.906 local terms energy: -283.111343 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -76.609 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1002.313441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.313441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.313441 (E_RNA) where: Base-Base interactions energy: -610.424 where: short stacking energy: -254.389 Base-Backbone interact. energy: -1.403 local terms energy: -255.486794 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -934.031951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.031951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.031951 (E_RNA) where: Base-Base interactions energy: -541.204 where: short stacking energy: -244.041 Base-Backbone interact. energy: -0.400 local terms energy: -257.427530 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -942.146176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.146176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.346176 (E_RNA) where: Base-Base interactions energy: -543.001 where: short stacking energy: -251.798 Base-Backbone interact. energy: -1.250 local terms energy: -261.095581 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -891.233341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.233341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.233341 (E_RNA) where: Base-Base interactions energy: -510.732 where: short stacking energy: -228.336 Base-Backbone interact. energy: 0.623 local terms energy: -246.124897 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -48.881 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -823.272581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.272581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.072581 (E_RNA) where: Base-Base interactions energy: -467.702 where: short stacking energy: -208.102 Base-Backbone interact. energy: -0.810 local terms energy: -221.560377 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: -133.200 (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: 149 Temperature: 1.200000 Total energy: -817.182792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.182792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.182792 (E_RNA) where: Base-Base interactions energy: -468.527 where: short stacking energy: -211.622 Base-Backbone interact. energy: -0.431 local terms energy: -213.224533 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -753.438298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.438298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.038298 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -161.681 Base-Backbone interact. energy: -1.955 local terms energy: -212.836933 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -782.246762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.246762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.646762 (E_RNA) where: Base-Base interactions energy: -447.086 where: short stacking energy: -190.218 Base-Backbone interact. energy: 1.913 local terms energy: -207.473994 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -764.110361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.110361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.110361 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.627 local terms energy: -211.020863 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: -135.000 (S_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: 150 Temperature: 0.900000 Total energy: -1034.206042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.206042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.406042 (E_RNA) where: Base-Base interactions energy: -625.083 where: short stacking energy: -252.565 Base-Backbone interact. energy: -1.710 local terms energy: -270.612857 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1010.664210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.664210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.664210 (E_RNA) where: Base-Base interactions energy: -602.742 where: short stacking energy: -266.176 Base-Backbone interact. energy: -1.640 local terms energy: -271.282523 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -972.625070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.625070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.825070 (E_RNA) where: Base-Base interactions energy: -565.234 where: short stacking energy: -265.013 Base-Backbone interact. energy: -0.300 local terms energy: -270.290871 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -914.171332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.171332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.371332 (E_RNA) where: Base-Base interactions energy: -515.927 where: short stacking energy: -224.826 Base-Backbone interact. energy: 0.417 local terms energy: -261.861334 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -886.574431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.574431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.574431 (E_RNA) where: Base-Base interactions energy: -506.701 where: short stacking energy: -221.703 Base-Backbone interact. energy: -1.448 local terms energy: -243.424909 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -829.728527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.728527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.728527 (E_RNA) where: Base-Base interactions energy: -482.698 where: short stacking energy: -199.359 Base-Backbone interact. energy: -0.124 local terms energy: -211.906238 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -803.439678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.439678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.439678 (E_RNA) where: Base-Base interactions energy: -475.837 where: short stacking energy: -186.762 Base-Backbone interact. energy: -0.539 local terms energy: -192.063486 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -811.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.782551 (E_RNA) where: Base-Base interactions energy: -452.773 where: short stacking energy: -189.989 Base-Backbone interact. energy: 0.232 local terms energy: -224.241357 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -792.534244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.534244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.534244 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -191.057 Base-Backbone interact. energy: 4.607 local terms energy: -221.352913 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -774.162282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.162282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.762282 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -178.909 Base-Backbone interact. energy: -0.960 local terms energy: -205.317409 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1002.947663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.947663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.547663 (E_RNA) where: Base-Base interactions energy: -606.402 where: short stacking energy: -257.744 Base-Backbone interact. energy: -2.721 local terms energy: -262.424632 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1003.905151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.905151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.905151 (E_RNA) where: Base-Base interactions energy: -598.555 where: short stacking energy: -266.341 Base-Backbone interact. energy: 0.957 local terms energy: -271.307233 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -69.757 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -945.241028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.441028 (E_RNA) where: Base-Base interactions energy: -535.392 where: short stacking energy: -242.153 Base-Backbone interact. energy: -0.904 local terms energy: -272.145651 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -927.717055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.717055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.717055 (E_RNA) where: Base-Base interactions energy: -525.566 where: short stacking energy: -218.349 Base-Backbone interact. energy: -0.871 local terms energy: -266.280250 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -881.200490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.200490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.200490 (E_RNA) where: Base-Base interactions energy: -495.981 where: short stacking energy: -211.778 Base-Backbone interact. energy: -2.429 local terms energy: -247.789906 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -839.554917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.554917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.354917 (E_RNA) where: Base-Base interactions energy: -469.992 where: short stacking energy: -207.960 Base-Backbone interact. energy: -0.024 local terms energy: -236.338619 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -812.950503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.950503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.750503 (E_RNA) where: Base-Base interactions energy: -457.756 where: short stacking energy: -185.353 Base-Backbone interact. energy: -1.948 local terms energy: -220.046397 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -817.697723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.697723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.897723 (E_RNA) where: Base-Base interactions energy: -476.754 where: short stacking energy: -209.911 Base-Backbone interact. energy: -0.196 local terms energy: -203.947359 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -783.751230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.751230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.551230 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -169.890 Base-Backbone interact. energy: 0.165 local terms energy: -210.136903 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -755.040795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.040795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.040795 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -189.669 Base-Backbone interact. energy: 2.186 local terms energy: -191.199220 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: -135.000 (S_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: 152 Temperature: 0.900000 Total energy: -1029.307598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.307598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.107598 (E_RNA) where: Base-Base interactions energy: -628.099 where: short stacking energy: -268.546 Base-Backbone interact. energy: -2.369 local terms energy: -265.640215 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -67.746 Dist. restrs. and SS energy: -133.200 (S_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: 152 Temperature: 0.950000 Total energy: -976.523543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.523543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.923543 (E_RNA) where: Base-Base interactions energy: -570.344 where: short stacking energy: -250.915 Base-Backbone interact. energy: -1.173 local terms energy: -275.405969 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -952.745658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.945658 (E_RNA) where: Base-Base interactions energy: -543.240 where: short stacking energy: -254.714 Base-Backbone interact. energy: -0.103 local terms energy: -272.603033 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -79.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -905.042576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.042576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.042576 (E_RNA) where: Base-Base interactions energy: -524.642 where: short stacking energy: -216.398 Base-Backbone interact. energy: -0.446 local terms energy: -244.955127 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -908.846536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.846536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.846536 (E_RNA) where: Base-Base interactions energy: -517.452 where: short stacking energy: -217.037 Base-Backbone interact. energy: -0.241 local terms energy: -256.153541 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -812.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.454512 (E_RNA) where: Base-Base interactions energy: -467.066 where: short stacking energy: -188.118 Base-Backbone interact. energy: -1.413 local terms energy: -208.975625 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -847.394177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.394177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.394177 (E_RNA) where: Base-Base interactions energy: -470.768 where: short stacking energy: -209.678 Base-Backbone interact. energy: -0.145 local terms energy: -241.481224 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -780.022113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.022113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.822113 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.013 local terms energy: -210.211041 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -777.074944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.074944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.874944 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -193.052 Base-Backbone interact. energy: -1.041 local terms energy: -188.521574 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -753.401310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.401310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.401310 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -180.152 Base-Backbone interact. energy: 0.062 local terms energy: -174.191542 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: -135.000 (S_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: 153 Temperature: 0.900000 Total energy: -1022.520947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.520947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.520947 (E_RNA) where: Base-Base interactions energy: -630.441 where: short stacking energy: -259.804 Base-Backbone interact. energy: -1.227 local terms energy: -255.853315 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -984.829061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.829061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.029061 (E_RNA) where: Base-Base interactions energy: -585.751 where: short stacking energy: -285.716 Base-Backbone interact. energy: -0.700 local terms energy: -261.577754 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -77.050 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -970.514368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.514368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.314368 (E_RNA) where: Base-Base interactions energy: -583.938 where: short stacking energy: -272.694 Base-Backbone interact. energy: -0.647 local terms energy: -252.729616 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -87.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -928.197881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.197881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.197881 (E_RNA) where: Base-Base interactions energy: -536.639 where: short stacking energy: -227.245 Base-Backbone interact. energy: 0.341 local terms energy: -256.899704 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -910.619252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.619252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.819252 (E_RNA) where: Base-Base interactions energy: -540.946 where: short stacking energy: -235.241 Base-Backbone interact. energy: -2.339 local terms energy: -230.534015 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -828.716585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.716585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.316585 (E_RNA) where: Base-Base interactions energy: -485.105 where: short stacking energy: -205.939 Base-Backbone interact. energy: -0.069 local terms energy: -212.142406 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -836.850657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.850657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.850657 (E_RNA) where: Base-Base interactions energy: -470.443 where: short stacking energy: -200.424 Base-Backbone interact. energy: -0.223 local terms energy: -231.184513 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -793.912877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.912877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.112877 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -202.265 Base-Backbone interact. energy: 2.226 local terms energy: -199.729666 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -777.523393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.523393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.523393 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -183.731 Base-Backbone interact. energy: -1.296 local terms energy: -195.144086 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -755.503298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.503298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.103298 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.442 local terms energy: -196.833567 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1030.128226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.128226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.328226 (E_RNA) where: Base-Base interactions energy: -625.454 where: short stacking energy: -268.677 Base-Backbone interact. energy: -3.447 local terms energy: -264.427266 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -989.557550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.557550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.757550 (E_RNA) where: Base-Base interactions energy: -574.180 where: short stacking energy: -264.682 Base-Backbone interact. energy: -0.982 local terms energy: -277.595619 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -974.768200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.768200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.568200 (E_RNA) where: Base-Base interactions energy: -575.075 where: short stacking energy: -268.677 Base-Backbone interact. energy: -0.701 local terms energy: -265.792378 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -79.063 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -898.360036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.360036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.160036 (E_RNA) where: Base-Base interactions energy: -503.037 where: short stacking energy: -232.335 Base-Backbone interact. energy: -0.483 local terms energy: -261.640284 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -911.111518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.111518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.311518 (E_RNA) where: Base-Base interactions energy: -532.483 where: short stacking energy: -220.440 Base-Backbone interact. energy: -1.542 local terms energy: -240.286375 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -825.399154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.399154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.999154 (E_RNA) where: Base-Base interactions energy: -491.261 where: short stacking energy: -188.237 Base-Backbone interact. energy: -1.601 local terms energy: -201.137360 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -848.118332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.118332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.918332 (E_RNA) where: Base-Base interactions energy: -470.679 where: short stacking energy: -196.368 Base-Backbone interact. energy: -1.572 local terms energy: -242.667521 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -783.325944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.325944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.325944 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -183.174 Base-Backbone interact. energy: -0.998 local terms energy: -205.948523 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -776.248018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.248018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.848018 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.851 local terms energy: -215.920153 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -761.269034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.269034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069034 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.989 local terms energy: -206.329235 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1031.459653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.459653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.259653 (E_RNA) where: Base-Base interactions energy: -633.912 where: short stacking energy: -264.643 Base-Backbone interact. energy: -1.535 local terms energy: -262.812505 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: -133.200 (S_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: 155 Temperature: 0.950000 Total energy: -1013.270169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.270169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.470169 (E_RNA) where: Base-Base interactions energy: -586.675 where: short stacking energy: -269.283 Base-Backbone interact. energy: -0.419 local terms energy: -289.375925 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -79.722 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -999.077123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.077123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.277123 (E_RNA) where: Base-Base interactions energy: -587.788 where: short stacking energy: -263.822 Base-Backbone interact. energy: -0.646 local terms energy: -273.843885 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -82.164 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -928.600895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.600895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.600895 (E_RNA) where: Base-Base interactions energy: -538.083 where: short stacking energy: -227.511 Base-Backbone interact. energy: -2.494 local terms energy: -253.023485 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -891.904785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.904785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.104785 (E_RNA) where: Base-Base interactions energy: -500.826 where: short stacking energy: -225.881 Base-Backbone interact. energy: -1.766 local terms energy: -252.513254 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -842.016419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.016419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.216419 (E_RNA) where: Base-Base interactions energy: -474.319 where: short stacking energy: -207.593 Base-Backbone interact. energy: -0.756 local terms energy: -230.141862 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -810.456537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.456537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.456537 (E_RNA) where: Base-Base interactions energy: -450.785 where: short stacking energy: -174.147 Base-Backbone interact. energy: -2.220 local terms energy: -222.451787 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: -135.000 (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: 155 Temperature: 1.250000 Total energy: -792.626780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.626780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.426780 (E_RNA) where: Base-Base interactions energy: -468.236 where: short stacking energy: -197.148 Base-Backbone interact. energy: 0.875 local terms energy: -192.065723 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -772.915530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.915530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.915530 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.819 local terms energy: -201.162258 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -750.527365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.527365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.327365 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.850 local terms energy: -182.284588 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1054.770026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.770026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.970026 (E_RNA) where: Base-Base interactions energy: -635.285 where: short stacking energy: -261.383 Base-Backbone interact. energy: -1.579 local terms energy: -281.105801 where: bonds (distance) C4'-P energy: -61.468 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1000.469615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.469615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.669615 (E_RNA) where: Base-Base interactions energy: -599.238 where: short stacking energy: -260.070 Base-Backbone interact. energy: -1.020 local terms energy: -263.411653 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -73.354 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -965.009358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.009358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.009358 (E_RNA) where: Base-Base interactions energy: -558.573 where: short stacking energy: -232.904 Base-Backbone interact. energy: -1.494 local terms energy: -269.942208 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -913.478951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.478951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.678951 (E_RNA) where: Base-Base interactions energy: -539.508 where: short stacking energy: -228.136 Base-Backbone interact. energy: -2.224 local terms energy: -234.946035 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -60.968 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -898.985949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.985949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.985949 (E_RNA) where: Base-Base interactions energy: -521.107 where: short stacking energy: -236.173 Base-Backbone interact. energy: 4.888 local terms energy: -247.767302 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -870.452528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.452528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.652528 (E_RNA) where: Base-Base interactions energy: -495.317 where: short stacking energy: -215.157 Base-Backbone interact. energy: -0.378 local terms energy: -237.957761 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -812.325137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.325137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.325137 (E_RNA) where: Base-Base interactions energy: -466.986 where: short stacking energy: -186.833 Base-Backbone interact. energy: -0.561 local terms energy: -209.778109 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -790.603348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.603348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.803348 (E_RNA) where: Base-Base interactions energy: -443.648 where: short stacking energy: -179.233 Base-Backbone interact. energy: 1.016 local terms energy: -211.172023 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -783.689290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.689290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.689290 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -174.644 Base-Backbone interact. energy: -1.174 local terms energy: -218.299943 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -727.824958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.824958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624958 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -162.554 Base-Backbone interact. energy: 2.774 local terms energy: -185.307300 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1045.453766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.453766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.453766 (E_RNA) where: Base-Base interactions energy: -627.280 where: short stacking energy: -256.603 Base-Backbone interact. energy: -2.712 local terms energy: -280.461823 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -984.031023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.031023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.231023 (E_RNA) where: Base-Base interactions energy: -582.452 where: short stacking energy: -254.494 Base-Backbone interact. energy: -0.721 local terms energy: -264.057861 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -68.200 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -959.070230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.070230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.870230 (E_RNA) where: Base-Base interactions energy: -575.109 where: short stacking energy: -259.229 Base-Backbone interact. energy: -0.119 local terms energy: -250.641759 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -956.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.505047 (E_RNA) where: Base-Base interactions energy: -557.459 where: short stacking energy: -235.399 Base-Backbone interact. energy: 3.613 local terms energy: -265.659703 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -902.032068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.032068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.032068 (E_RNA) where: Base-Base interactions energy: -516.942 where: short stacking energy: -240.970 Base-Backbone interact. energy: -1.167 local terms energy: -248.922950 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -872.334380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.334380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.134380 (E_RNA) where: Base-Base interactions energy: -490.251 where: short stacking energy: -222.544 Base-Backbone interact. energy: -0.454 local terms energy: -248.429047 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -826.521903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.521903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.521903 (E_RNA) where: Base-Base interactions energy: -457.685 where: short stacking energy: -175.634 Base-Backbone interact. energy: 0.199 local terms energy: -234.035786 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -798.717268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.717268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.517268 (E_RNA) where: Base-Base interactions energy: -446.086 where: short stacking energy: -190.320 Base-Backbone interact. energy: -1.704 local terms energy: -217.727137 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -798.322497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.322497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.522497 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -173.055 Base-Backbone interact. energy: -2.053 local terms energy: -233.083391 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -734.325966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.325966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325966 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -163.611 Base-Backbone interact. energy: 0.449 local terms energy: -178.343164 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: -135.000 (S_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: 158 Temperature: 0.900000 Total energy: -1026.282431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.282431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.282431 (E_RNA) where: Base-Base interactions energy: -605.700 where: short stacking energy: -283.523 Base-Backbone interact. energy: 0.908 local terms energy: -286.490241 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1040.429277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.429277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.429277 (E_RNA) where: Base-Base interactions energy: -632.218 where: short stacking energy: -265.865 Base-Backbone interact. energy: -1.685 local terms energy: -271.525987 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -74.421 Dist. restrs. and SS energy: -135.000 (S_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: 158 Temperature: 1.000000 Total energy: -953.313942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.313942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.513942 (E_RNA) where: Base-Base interactions energy: -555.750 where: short stacking energy: -235.162 Base-Backbone interact. energy: -0.533 local terms energy: -260.230822 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -949.060308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.060308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.060308 (E_RNA) where: Base-Base interactions energy: -553.284 where: short stacking energy: -255.734 Base-Backbone interact. energy: -1.419 local terms energy: -259.357666 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -921.095107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.095107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.295107 (E_RNA) where: Base-Base interactions energy: -526.098 where: short stacking energy: -231.522 Base-Backbone interact. energy: -0.671 local terms energy: -257.526444 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -901.035617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.035617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.235617 (E_RNA) where: Base-Base interactions energy: -505.894 where: short stacking energy: -222.038 Base-Backbone interact. energy: -0.265 local terms energy: -258.077607 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -820.753600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.753600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.553600 (E_RNA) where: Base-Base interactions energy: -463.036 where: short stacking energy: -200.332 Base-Backbone interact. energy: -0.408 local terms energy: -224.110087 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -807.871545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.871545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.471545 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -201.524 Base-Backbone interact. energy: -1.233 local terms energy: -230.919900 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -764.956776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.956776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.156776 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -175.403 Base-Backbone interact. energy: 1.455 local terms energy: -200.452408 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -712.666297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.666297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066297 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -156.156 Base-Backbone interact. energy: 1.578 local terms energy: -181.577925 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1019.293053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.293053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.293053 (E_RNA) where: Base-Base interactions energy: -606.375 where: short stacking energy: -292.464 Base-Backbone interact. energy: 0.301 local terms energy: -278.219321 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1025.084081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.084081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.084081 (E_RNA) where: Base-Base interactions energy: -616.305 where: short stacking energy: -263.250 Base-Backbone interact. energy: -2.460 local terms energy: -271.318299 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: -135.000 (S_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: 159 Temperature: 1.000000 Total energy: -960.742845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.742845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.742845 (E_RNA) where: Base-Base interactions energy: -550.776 where: short stacking energy: -232.072 Base-Backbone interact. energy: -1.038 local terms energy: -273.929336 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: -135.000 (S_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: 159 Temperature: 1.050000 Total energy: -925.608770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.608770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.408770 (E_RNA) where: Base-Base interactions energy: -551.601 where: short stacking energy: -248.249 Base-Backbone interact. energy: 1.450 local terms energy: -242.258279 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -77.218 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -905.149480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.149480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.949480 (E_RNA) where: Base-Base interactions energy: -518.091 where: short stacking energy: -230.753 Base-Backbone interact. energy: -0.446 local terms energy: -253.413170 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -68.935 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -807.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.765498 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -177.242 Base-Backbone interact. energy: -1.009 local terms energy: -224.870487 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -854.327749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.327749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.327749 (E_RNA) where: Base-Base interactions energy: -470.554 where: short stacking energy: -194.984 Base-Backbone interact. energy: -0.948 local terms energy: -247.826292 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -783.034582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.034582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.234582 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -177.939 Base-Backbone interact. energy: -1.272 local terms energy: -213.800084 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -784.194380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.194380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.794380 (E_RNA) where: Base-Base interactions energy: -449.551 where: short stacking energy: -185.636 Base-Backbone interact. energy: 2.628 local terms energy: -205.871260 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -731.188061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.188061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588061 (E_RNA) where: Base-Base interactions energy: -401.317 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.649 local terms energy: -199.622037 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1052.915633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.915633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.115633 (E_RNA) where: Base-Base interactions energy: -656.115 where: short stacking energy: -266.097 Base-Backbone interact. energy: 0.057 local terms energy: -260.058327 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1010.919195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.919195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.919195 (E_RNA) where: Base-Base interactions energy: -597.292 where: short stacking energy: -267.188 Base-Backbone interact. energy: -1.242 local terms energy: -277.385014 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: -135.000 (S_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: 160 Temperature: 1.000000 Total energy: -967.314693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.314693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.114693 (E_RNA) where: Base-Base interactions energy: -562.111 where: short stacking energy: -251.659 Base-Backbone interact. energy: -0.802 local terms energy: -271.201333 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -935.192531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.192531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.392531 (E_RNA) where: Base-Base interactions energy: -528.193 where: short stacking energy: -230.171 Base-Backbone interact. energy: -0.256 local terms energy: -269.942856 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -906.155903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.155903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.755903 (E_RNA) where: Base-Base interactions energy: -517.173 where: short stacking energy: -224.549 Base-Backbone interact. energy: -0.650 local terms energy: -256.933666 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -67.106 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -826.258860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.258860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.058860 (E_RNA) where: Base-Base interactions energy: -482.903 where: short stacking energy: -206.124 Base-Backbone interact. energy: 0.738 local terms energy: -210.893049 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -833.699722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.699722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.499722 (E_RNA) where: Base-Base interactions energy: -477.893 where: short stacking energy: -206.112 Base-Backbone interact. energy: -0.323 local terms energy: -222.283340 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -797.203088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.203088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.003088 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -186.233 Base-Backbone interact. energy: -0.561 local terms energy: -218.107483 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -755.633033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.633033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.433033 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -176.651 Base-Backbone interact. energy: 0.621 local terms energy: -202.203433 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -730.617724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.617724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.417724 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -177.208 Base-Backbone interact. energy: 1.814 local terms energy: -164.197629 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1064.704387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.704387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.904387 (E_RNA) where: Base-Base interactions energy: -658.551 where: short stacking energy: -277.362 Base-Backbone interact. energy: -0.830 local terms energy: -268.522715 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1012.076083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.076083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.276083 (E_RNA) where: Base-Base interactions energy: -585.661 where: short stacking energy: -273.577 Base-Backbone interact. energy: -1.042 local terms energy: -288.572831 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -83.545 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -950.489676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.489676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.489676 (E_RNA) where: Base-Base interactions energy: -552.109 where: short stacking energy: -233.139 Base-Backbone interact. energy: 0.560 local terms energy: -263.940622 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: -135.000 (S_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: 161 Temperature: 1.050000 Total energy: -925.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.794499 (E_RNA) where: Base-Base interactions energy: -545.878 where: short stacking energy: -237.555 Base-Backbone interact. energy: -0.572 local terms energy: -242.344264 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -886.874136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.874136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.074136 (E_RNA) where: Base-Base interactions energy: -502.029 where: short stacking energy: -229.114 Base-Backbone interact. energy: -1.016 local terms energy: -247.029286 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -885.632265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.632265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.432265 (E_RNA) where: Base-Base interactions energy: -507.057 where: short stacking energy: -231.470 Base-Backbone interact. energy: -2.426 local terms energy: -242.949075 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -820.349094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.349094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.749094 (E_RNA) where: Base-Base interactions energy: -455.625 where: short stacking energy: -195.463 Base-Backbone interact. energy: -0.677 local terms energy: -234.447785 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -776.492653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.492653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.492653 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -184.396 Base-Backbone interact. energy: -0.392 local terms energy: -201.075424 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -783.573913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.573913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.373913 (E_RNA) where: Base-Base interactions energy: -455.300 where: short stacking energy: -184.846 Base-Backbone interact. energy: -0.691 local terms energy: -194.382499 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -735.297635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.297635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497635 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -146.575 Base-Backbone interact. energy: 5.202 local terms energy: -201.389651 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1052.385045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.385045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.585045 (E_RNA) where: Base-Base interactions energy: -633.180 where: short stacking energy: -259.752 Base-Backbone interact. energy: -2.540 local terms energy: -279.864448 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -75.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -985.385589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.385589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.385589 (E_RNA) where: Base-Base interactions energy: -578.617 where: short stacking energy: -260.294 Base-Backbone interact. energy: -1.698 local terms energy: -270.070380 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: -135.000 (S_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: 162 Temperature: 1.000000 Total energy: -953.910145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.910145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.110145 (E_RNA) where: Base-Base interactions energy: -557.322 where: short stacking energy: -235.754 Base-Backbone interact. energy: 1.096 local terms energy: -260.884027 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -939.677356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.677356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.877356 (E_RNA) where: Base-Base interactions energy: -551.496 where: short stacking energy: -238.757 Base-Backbone interact. energy: -3.161 local terms energy: -248.220141 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -920.975476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.975476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.975476 (E_RNA) where: Base-Base interactions energy: -516.922 where: short stacking energy: -233.916 Base-Backbone interact. energy: -0.561 local terms energy: -268.492539 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -868.882261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.882261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.082261 (E_RNA) where: Base-Base interactions energy: -498.878 where: short stacking energy: -229.663 Base-Backbone interact. energy: -0.191 local terms energy: -233.012470 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -809.833222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.833222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.833222 (E_RNA) where: Base-Base interactions energy: -449.116 where: short stacking energy: -184.959 Base-Backbone interact. energy: 0.001 local terms energy: -225.718014 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -786.052137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.052137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.052137 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -184.208 Base-Backbone interact. energy: 0.088 local terms energy: -210.526264 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -766.364214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.364214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.964214 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.197 local terms energy: -207.443025 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -742.131504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.131504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.131504 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -166.115 Base-Backbone interact. energy: 1.537 local terms energy: -180.300170 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: -135.000 (S_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: 163 Temperature: 0.900000 Total energy: -1042.192256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.192256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.192256 (E_RNA) where: Base-Base interactions energy: -641.120 where: short stacking energy: -264.562 Base-Backbone interact. energy: -1.763 local terms energy: -264.309458 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1001.883195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.883195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.083195 (E_RNA) where: Base-Base interactions energy: -591.033 where: short stacking energy: -272.378 Base-Backbone interact. energy: -0.640 local terms energy: -273.410821 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -967.388509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.388509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.588509 (E_RNA) where: Base-Base interactions energy: -563.995 where: short stacking energy: -245.980 Base-Backbone interact. energy: -0.754 local terms energy: -265.839049 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -955.410148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.410148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.610148 (E_RNA) where: Base-Base interactions energy: -577.984 where: short stacking energy: -263.206 Base-Backbone interact. energy: -1.011 local terms energy: -239.614808 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -906.512792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.512792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.512792 (E_RNA) where: Base-Base interactions energy: -520.701 where: short stacking energy: -207.572 Base-Backbone interact. energy: -0.655 local terms energy: -250.156674 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: -135.000 (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: 163 Temperature: 1.150000 Total energy: -817.777558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.777558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.377558 (E_RNA) where: Base-Base interactions energy: -467.766 where: short stacking energy: -194.003 Base-Backbone interact. energy: -0.146 local terms energy: -218.465375 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -841.526710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.526710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.526710 (E_RNA) where: Base-Base interactions energy: -464.711 where: short stacking energy: -200.948 Base-Backbone interact. energy: -0.081 local terms energy: -241.734472 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -827.837901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.837901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.637901 (E_RNA) where: Base-Base interactions energy: -462.898 where: short stacking energy: -203.884 Base-Backbone interact. energy: -1.203 local terms energy: -230.537446 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -768.346598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.346598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.346598 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.426 local terms energy: -211.584658 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -743.607629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.607629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607629 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -161.346 Base-Backbone interact. energy: 1.423 local terms energy: -181.521839 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: -135.000 (S_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: -1029.632628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.632628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.832628 (E_RNA) where: Base-Base interactions energy: -625.404 where: short stacking energy: -256.055 Base-Backbone interact. energy: -0.290 local terms energy: -267.138891 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -982.778808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.778808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.778808 (E_RNA) where: Base-Base interactions energy: -581.903 where: short stacking energy: -264.880 Base-Backbone interact. energy: -0.809 local terms energy: -265.066912 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: -135.000 (S_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: -955.008823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.008823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.208823 (E_RNA) where: Base-Base interactions energy: -551.390 where: short stacking energy: -246.599 Base-Backbone interact. energy: -0.616 local terms energy: -266.202652 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -957.478579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.478579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.478579 (E_RNA) where: Base-Base interactions energy: -546.979 where: short stacking energy: -240.829 Base-Backbone interact. energy: 0.423 local terms energy: -275.922776 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -917.971951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.971951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.571951 (E_RNA) where: Base-Base interactions energy: -537.370 where: short stacking energy: -240.295 Base-Backbone interact. energy: -0.748 local terms energy: -248.454215 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -860.756045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.756045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.756045 (E_RNA) where: Base-Base interactions energy: -504.595 where: short stacking energy: -217.687 Base-Backbone interact. energy: 0.036 local terms energy: -221.196686 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -848.666518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.666518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.666518 (E_RNA) where: Base-Base interactions energy: -481.491 where: short stacking energy: -222.095 Base-Backbone interact. energy: 1.833 local terms energy: -234.008964 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -808.934230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.934230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.734230 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -178.677 Base-Backbone interact. energy: -0.270 local terms energy: -235.660388 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -758.477570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.477570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.077570 (E_RNA) where: Base-Base interactions energy: -433.745 where: short stacking energy: -188.854 Base-Backbone interact. energy: -1.135 local terms energy: -192.197247 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -754.543510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.543510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.743510 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -185.804 Base-Backbone interact. energy: 0.897 local terms energy: -188.563588 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1039.375303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.375303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.375303 (E_RNA) where: Base-Base interactions energy: -625.374 where: short stacking energy: -246.827 Base-Backbone interact. energy: -1.143 local terms energy: -277.858782 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1011.132606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.132606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.332606 (E_RNA) where: Base-Base interactions energy: -598.470 where: short stacking energy: -261.959 Base-Backbone interact. energy: 4.902 local terms energy: -280.764916 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -944.722607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.722607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.922607 (E_RNA) where: Base-Base interactions energy: -546.211 where: short stacking energy: -232.878 Base-Backbone interact. energy: -0.948 local terms energy: -260.763817 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -931.022918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.022918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.022918 (E_RNA) where: Base-Base interactions energy: -543.849 where: short stacking energy: -239.512 Base-Backbone interact. energy: -0.718 local terms energy: -251.455599 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -928.270254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.270254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.070254 (E_RNA) where: Base-Base interactions energy: -530.490 where: short stacking energy: -231.775 Base-Backbone interact. energy: -0.817 local terms energy: -263.762969 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -867.884290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.884290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.884290 (E_RNA) where: Base-Base interactions energy: -484.550 where: short stacking energy: -228.610 Base-Backbone interact. energy: -0.286 local terms energy: -248.047433 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -813.375080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.375080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.575080 (E_RNA) where: Base-Base interactions energy: -459.876 where: short stacking energy: -197.580 Base-Backbone interact. energy: 0.111 local terms energy: -216.809927 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -789.763635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.763635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.563635 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -189.395 Base-Backbone interact. energy: -0.672 local terms energy: -221.817779 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -784.875777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.875777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.875777 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.910 local terms energy: -201.550046 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -765.601266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.601266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.201266 (E_RNA) where: Base-Base interactions energy: -445.091 where: short stacking energy: -174.686 Base-Backbone interact. energy: -1.861 local terms energy: -187.248595 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1052.315901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.315901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.515901 (E_RNA) where: Base-Base interactions energy: -635.361 where: short stacking energy: -260.929 Base-Backbone interact. energy: -3.722 local terms energy: -276.433682 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1008.063038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.063038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.063038 (E_RNA) where: Base-Base interactions energy: -585.818 where: short stacking energy: -271.873 Base-Backbone interact. energy: -1.081 local terms energy: -286.164112 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -78.529 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -971.993444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.993444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.993444 (E_RNA) where: Base-Base interactions energy: -578.820 where: short stacking energy: -258.807 Base-Backbone interact. energy: 2.496 local terms energy: -260.669084 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -72.464 Dist. restrs. and SS energy: -135.000 (S_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: 166 Temperature: 1.050000 Total energy: -919.572644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.572644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.772644 (E_RNA) where: Base-Base interactions energy: -530.151 where: short stacking energy: -221.984 Base-Backbone interact. energy: -0.540 local terms energy: -252.081499 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -913.015215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.015215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.215215 (E_RNA) where: Base-Base interactions energy: -546.006 where: short stacking energy: -231.573 Base-Backbone interact. energy: -1.208 local terms energy: -229.001130 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -854.477328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.477328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.277328 (E_RNA) where: Base-Base interactions energy: -472.902 where: short stacking energy: -212.134 Base-Backbone interact. energy: -0.697 local terms energy: -247.678206 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -807.768069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.768069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.768069 (E_RNA) where: Base-Base interactions energy: -463.337 where: short stacking energy: -196.120 Base-Backbone interact. energy: 3.333 local terms energy: -212.764036 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -801.023917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.023917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.623917 (E_RNA) where: Base-Base interactions energy: -449.444 where: short stacking energy: -187.368 Base-Backbone interact. energy: -0.165 local terms energy: -220.014968 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -757.177127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.177127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.777127 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -182.422 Base-Backbone interact. energy: -0.548 local terms energy: -188.718156 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -767.893063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.893063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.093063 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -174.553 Base-Backbone interact. energy: 2.993 local terms energy: -181.876233 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1055.746245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.746245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.746245 (E_RNA) where: Base-Base interactions energy: -647.327 where: short stacking energy: -280.177 Base-Backbone interact. energy: -1.263 local terms energy: -272.156788 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1000.144408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.144408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.344408 (E_RNA) where: Base-Base interactions energy: -582.669 where: short stacking energy: -280.088 Base-Backbone interact. energy: -0.409 local terms energy: -280.265810 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -80.108 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -983.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.323335 (E_RNA) where: Base-Base interactions energy: -577.833 where: short stacking energy: -262.046 Base-Backbone interact. energy: -0.266 local terms energy: -274.224546 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -73.379 Dist. restrs. and SS energy: -131.400 (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: 167 Temperature: 1.050000 Total energy: -927.798411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.798411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.998411 (E_RNA) where: Base-Base interactions energy: -540.185 where: short stacking energy: -220.377 Base-Backbone interact. energy: -2.591 local terms energy: -248.222926 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -915.766314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.766314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.566314 (E_RNA) where: Base-Base interactions energy: -533.853 where: short stacking energy: -213.194 Base-Backbone interact. energy: -0.668 local terms energy: -248.045171 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -860.706617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.706617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.906617 (E_RNA) where: Base-Base interactions energy: -488.556 where: short stacking energy: -210.360 Base-Backbone interact. energy: -0.375 local terms energy: -234.975365 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -825.992556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.992556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.992556 (E_RNA) where: Base-Base interactions energy: -468.401 where: short stacking energy: -199.035 Base-Backbone interact. energy: -0.223 local terms energy: -222.368508 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -780.073731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.073731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.073731 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -173.850 Base-Backbone interact. energy: -1.192 local terms energy: -210.957296 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -740.059412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059412 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -163.475 Base-Backbone interact. energy: -2.412 local terms energy: -198.821627 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -763.253677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.253677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.053677 (E_RNA) where: Base-Base interactions energy: -442.284 where: short stacking energy: -185.618 Base-Backbone interact. energy: -3.229 local terms energy: -184.539995 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1060.727893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.727893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.727893 (E_RNA) where: Base-Base interactions energy: -644.441 where: short stacking energy: -262.017 Base-Backbone interact. energy: 0.788 local terms energy: -282.075029 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -993.731247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.731247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.931247 (E_RNA) where: Base-Base interactions energy: -580.883 where: short stacking energy: -251.989 Base-Backbone interact. energy: -0.619 local terms energy: -275.429937 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -978.260037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.260037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.460037 (E_RNA) where: Base-Base interactions energy: -579.728 where: short stacking energy: -256.019 Base-Backbone interact. energy: -0.315 local terms energy: -261.417563 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -930.387253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.387253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.387253 (E_RNA) where: Base-Base interactions energy: -550.785 where: short stacking energy: -231.183 Base-Backbone interact. energy: 1.707 local terms energy: -246.308778 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -919.977167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.977167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.977167 (E_RNA) where: Base-Base interactions energy: -527.226 where: short stacking energy: -234.694 Base-Backbone interact. energy: -1.055 local terms energy: -256.696133 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: -135.000 (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: 168 Temperature: 1.150000 Total energy: -849.015472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.015472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.015472 (E_RNA) where: Base-Base interactions energy: -483.514 where: short stacking energy: -209.237 Base-Backbone interact. energy: -0.037 local terms energy: -230.463832 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -821.486744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.486744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.286744 (E_RNA) where: Base-Base interactions energy: -454.632 where: short stacking energy: -199.753 Base-Backbone interact. energy: -1.706 local terms energy: -231.948377 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -788.873046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.873046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.073046 (E_RNA) where: Base-Base interactions energy: -445.807 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.428 local terms energy: -205.838232 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -768.838839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.838839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.838839 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -184.627 Base-Backbone interact. energy: 3.474 local terms energy: -192.664565 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -777.028507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.028507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.228507 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -170.439 Base-Backbone interact. energy: -2.078 local terms energy: -199.478147 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1031.710129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.710129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.910129 (E_RNA) where: Base-Base interactions energy: -631.193 where: short stacking energy: -261.276 Base-Backbone interact. energy: -1.051 local terms energy: -262.665641 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -977.959175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.959175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.159175 (E_RNA) where: Base-Base interactions energy: -583.277 where: short stacking energy: -270.200 Base-Backbone interact. energy: -1.182 local terms energy: -256.700569 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -74.331 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -961.688484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.688484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.888484 (E_RNA) where: Base-Base interactions energy: -558.358 where: short stacking energy: -259.794 Base-Backbone interact. energy: -0.831 local terms energy: -265.699616 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -79.084 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -933.686475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.686475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.686475 (E_RNA) where: Base-Base interactions energy: -547.037 where: short stacking energy: -228.626 Base-Backbone interact. energy: -0.965 local terms energy: -250.684873 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -921.559435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.559435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.759435 (E_RNA) where: Base-Base interactions energy: -529.660 where: short stacking energy: -239.520 Base-Backbone interact. energy: -0.186 local terms energy: -254.912912 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -841.344516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.344516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.344516 (E_RNA) where: Base-Base interactions energy: -479.558 where: short stacking energy: -208.210 Base-Backbone interact. energy: -0.963 local terms energy: -225.823262 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -822.919623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.919623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.519623 (E_RNA) where: Base-Base interactions energy: -484.890 where: short stacking energy: -202.716 Base-Backbone interact. energy: -0.272 local terms energy: -206.357781 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: -131.400 (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: 169 Temperature: 1.250000 Total energy: -789.922077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.922077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.522077 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -166.276 Base-Backbone interact. energy: 0.379 local terms energy: -220.490821 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -787.828126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.828126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.628126 (E_RNA) where: Base-Base interactions energy: -452.709 where: short stacking energy: -198.826 Base-Backbone interact. energy: -0.346 local terms energy: -201.573708 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -786.175820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.175820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.975820 (E_RNA) where: Base-Base interactions energy: -449.140 where: short stacking energy: -187.663 Base-Backbone interact. energy: -1.174 local terms energy: -202.662771 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1036.697071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.697071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.697071 (E_RNA) where: Base-Base interactions energy: -635.693 where: short stacking energy: -246.864 Base-Backbone interact. energy: -0.808 local terms energy: -265.196182 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -986.585542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.585542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.585542 (E_RNA) where: Base-Base interactions energy: -575.878 where: short stacking energy: -260.090 Base-Backbone interact. energy: -1.060 local terms energy: -274.647928 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -948.699571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.699571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.699571 (E_RNA) where: Base-Base interactions energy: -538.443 where: short stacking energy: -228.505 Base-Backbone interact. energy: -1.380 local terms energy: -273.876952 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -927.260705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.260705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.460705 (E_RNA) where: Base-Base interactions energy: -537.030 where: short stacking energy: -225.209 Base-Backbone interact. energy: -0.768 local terms energy: -252.663065 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -931.784803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.784803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.984803 (E_RNA) where: Base-Base interactions energy: -539.893 where: short stacking energy: -233.399 Base-Backbone interact. energy: -0.808 local terms energy: -254.283578 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -857.172983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.172983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.972983 (E_RNA) where: Base-Base interactions energy: -476.217 where: short stacking energy: -221.822 Base-Backbone interact. energy: -0.176 local terms energy: -247.579988 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -822.613618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.613618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.613618 (E_RNA) where: Base-Base interactions energy: -466.223 where: short stacking energy: -204.685 Base-Backbone interact. energy: -0.177 local terms energy: -230.212993 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: -126.000 (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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -767.192186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.192186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.992186 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -170.337 Base-Backbone interact. energy: -1.230 local terms energy: -198.934457 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -780.754964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.754964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.954964 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -179.757 Base-Backbone interact. energy: 0.664 local terms energy: -214.390160 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -736.059370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.059370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659370 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -165.119 Base-Backbone interact. energy: 1.977 local terms energy: -191.370159 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1060.886724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.886724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.886724 (E_RNA) where: Base-Base interactions energy: -656.610 where: short stacking energy: -271.870 Base-Backbone interact. energy: -1.847 local terms energy: -267.429826 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -75.828 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1005.124708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.124708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.124708 (E_RNA) where: Base-Base interactions energy: -587.110 where: short stacking energy: -280.371 Base-Backbone interact. energy: -0.627 local terms energy: -282.387517 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -974.108041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.108041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.908041 (E_RNA) where: Base-Base interactions energy: -564.472 where: short stacking energy: -245.515 Base-Backbone interact. energy: -0.037 local terms energy: -276.398500 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -961.573412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.573412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.773412 (E_RNA) where: Base-Base interactions energy: -563.557 where: short stacking energy: -267.633 Base-Backbone interact. energy: -0.030 local terms energy: -261.185868 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -80.926 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -911.968064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.968064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.168064 (E_RNA) where: Base-Base interactions energy: -536.335 where: short stacking energy: -230.535 Base-Backbone interact. energy: 1.358 local terms energy: -240.190308 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -860.565416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.565416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.365416 (E_RNA) where: Base-Base interactions energy: -483.257 where: short stacking energy: -229.102 Base-Backbone interact. energy: -0.036 local terms energy: -244.073328 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -842.578482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.578482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.378482 (E_RNA) where: Base-Base interactions energy: -483.943 where: short stacking energy: -201.938 Base-Backbone interact. energy: 0.701 local terms energy: -226.136597 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -774.523978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.523978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.323978 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -178.063 Base-Backbone interact. energy: 0.686 local terms energy: -200.285567 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -738.091852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.091852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.891852 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -157.709 Base-Backbone interact. energy: 0.681 local terms energy: -196.474104 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -749.206102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.206102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.806102 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.985 local terms energy: -200.838457 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1048.286091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.286091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.286091 (E_RNA) where: Base-Base interactions energy: -635.358 where: short stacking energy: -254.516 Base-Backbone interact. energy: -0.226 local terms energy: -277.702132 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1008.965996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.965996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.165996 (E_RNA) where: Base-Base interactions energy: -595.841 where: short stacking energy: -278.456 Base-Backbone interact. energy: -0.303 local terms energy: -276.021987 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -968.648761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.648761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.448761 (E_RNA) where: Base-Base interactions energy: -569.047 where: short stacking energy: -254.818 Base-Backbone interact. energy: 0.646 local terms energy: -267.047221 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -933.299026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.299026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.099026 (E_RNA) where: Base-Base interactions energy: -547.252 where: short stacking energy: -241.510 Base-Backbone interact. energy: -1.469 local terms energy: -251.377662 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -923.316236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.316236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.116236 (E_RNA) where: Base-Base interactions energy: -549.544 where: short stacking energy: -236.034 Base-Backbone interact. energy: 0.281 local terms energy: -240.853237 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -857.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.461821 (E_RNA) where: Base-Base interactions energy: -475.924 where: short stacking energy: -213.147 Base-Backbone interact. energy: -0.946 local terms energy: -245.592611 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -796.227498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.227498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.227498 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.638 local terms energy: -230.420912 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: -135.000 (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: 172 Temperature: 1.250000 Total energy: -819.509729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.509729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.509729 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -181.673 Base-Backbone interact. energy: -0.969 local terms energy: -245.144084 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -749.179599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.179599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.179599 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.521 local terms energy: -188.248246 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -725.642489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.642489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.242489 (E_RNA) where: Base-Base interactions energy: -404.319 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.446 local terms energy: -198.477536 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1061.628208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.628208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.628208 (E_RNA) where: Base-Base interactions energy: -655.398 where: short stacking energy: -267.800 Base-Backbone interact. energy: -1.910 local terms energy: -269.319936 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -974.591229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.591229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.391229 (E_RNA) where: Base-Base interactions energy: -566.871 where: short stacking energy: -250.510 Base-Backbone interact. energy: -0.292 local terms energy: -274.228606 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -980.360010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.360010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.360010 (E_RNA) where: Base-Base interactions energy: -574.304 where: short stacking energy: -253.645 Base-Backbone interact. energy: -0.749 local terms energy: -270.306681 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: -135.000 (S_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: 173 Temperature: 1.050000 Total energy: -926.349537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.349537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.349537 (E_RNA) where: Base-Base interactions energy: -562.893 where: short stacking energy: -236.016 Base-Backbone interact. energy: 1.448 local terms energy: -229.903661 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -899.112803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.112803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.112803 (E_RNA) where: Base-Base interactions energy: -521.771 where: short stacking energy: -224.602 Base-Backbone interact. energy: -0.029 local terms energy: -242.312697 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: -135.000 (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: 173 Temperature: 1.150000 Total energy: -855.868088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.868088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.068088 (E_RNA) where: Base-Base interactions energy: -480.606 where: short stacking energy: -211.165 Base-Backbone interact. energy: -0.827 local terms energy: -237.635824 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -790.570204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.570204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.770204 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -186.696 Base-Backbone interact. energy: -0.043 local terms energy: -209.762481 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -794.702883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.702883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.902883 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -179.232 Base-Backbone interact. energy: -0.721 local terms energy: -210.576488 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: -136.800 (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: 173 Temperature: 1.300000 Total energy: -764.281697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.281697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.081697 (E_RNA) where: Base-Base interactions energy: -451.714 where: short stacking energy: -171.596 Base-Backbone interact. energy: 1.978 local terms energy: -181.345569 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -724.780374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.780374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580374 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.397 local terms energy: -186.179988 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1062.844189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.844189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.044189 (E_RNA) where: Base-Base interactions energy: -664.781 where: short stacking energy: -262.955 Base-Backbone interact. energy: -2.849 local terms energy: -258.414618 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -68.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -967.432207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.432207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.632207 (E_RNA) where: Base-Base interactions energy: -568.035 where: short stacking energy: -254.956 Base-Backbone interact. energy: -0.611 local terms energy: -261.986491 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -970.934100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.934100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.534100 (E_RNA) where: Base-Base interactions energy: -571.307 where: short stacking energy: -260.170 Base-Backbone interact. energy: -0.227 local terms energy: -268.000501 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -923.753916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.753916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.553916 (E_RNA) where: Base-Base interactions energy: -553.768 where: short stacking energy: -234.639 Base-Backbone interact. energy: -0.364 local terms energy: -236.421599 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -950.659509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.659509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.859509 (E_RNA) where: Base-Base interactions energy: -557.041 where: short stacking energy: -237.973 Base-Backbone interact. energy: -1.094 local terms energy: -255.724709 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -834.737445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.737445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.937445 (E_RNA) where: Base-Base interactions energy: -467.202 where: short stacking energy: -205.107 Base-Backbone interact. energy: -0.515 local terms energy: -230.219572 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -828.018295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.018295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.018295 (E_RNA) where: Base-Base interactions energy: -472.257 where: short stacking energy: -197.908 Base-Backbone interact. energy: 0.799 local terms energy: -221.559515 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -775.898261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.898261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.698261 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -177.819 Base-Backbone interact. energy: 2.014 local terms energy: -214.495617 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -758.183713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.183713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.183713 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -189.411 Base-Backbone interact. energy: -1.755 local terms energy: -191.356918 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -728.989385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.989385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389385 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.699 local terms energy: -190.384766 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1058.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.132738 (E_RNA) where: Base-Base interactions energy: -631.184 where: short stacking energy: -259.088 Base-Backbone interact. energy: -1.866 local terms energy: -289.082052 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -976.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.281883 (E_RNA) where: Base-Base interactions energy: -574.178 where: short stacking energy: -253.267 Base-Backbone interact. energy: -0.985 local terms energy: -264.119202 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -955.034261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.034261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.034261 (E_RNA) where: Base-Base interactions energy: -543.176 where: short stacking energy: -235.697 Base-Backbone interact. energy: -1.284 local terms energy: -275.573606 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -904.057753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.057753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.857753 (E_RNA) where: Base-Base interactions energy: -509.460 where: short stacking energy: -243.215 Base-Backbone interact. energy: -1.474 local terms energy: -259.923809 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -68.794 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -879.890273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.890273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.890273 (E_RNA) where: Base-Base interactions energy: -529.186 where: short stacking energy: -219.998 Base-Backbone interact. energy: 0.021 local terms energy: -215.725400 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: -135.000 (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: 175 Temperature: 1.150000 Total energy: -854.327628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.327628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.527628 (E_RNA) where: Base-Base interactions energy: -484.851 where: short stacking energy: -214.194 Base-Backbone interact. energy: 0.756 local terms energy: -233.432855 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -60.764 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -821.766641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.766641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.966641 (E_RNA) where: Base-Base interactions energy: -467.306 where: short stacking energy: -190.940 Base-Backbone interact. energy: 1.371 local terms energy: -219.031555 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -806.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.179501 (E_RNA) where: Base-Base interactions energy: -461.071 where: short stacking energy: -179.888 Base-Backbone interact. energy: -3.567 local terms energy: -206.540678 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -781.873676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.873676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.673676 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -181.222 Base-Backbone interact. energy: 3.452 local terms energy: -209.951937 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -704.757554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.757554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357554 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -153.079 Base-Backbone interact. energy: 0.509 local terms energy: -186.189637 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1061.201221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.201221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.201221 (E_RNA) where: Base-Base interactions energy: -644.837 where: short stacking energy: -272.680 Base-Backbone interact. energy: -0.403 local terms energy: -280.960727 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -996.596236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.596236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.796236 (E_RNA) where: Base-Base interactions energy: -586.961 where: short stacking energy: -265.465 Base-Backbone interact. energy: 2.270 local terms energy: -275.105866 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -962.842634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.842634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.842634 (E_RNA) where: Base-Base interactions energy: -558.103 where: short stacking energy: -261.628 Base-Backbone interact. energy: -0.418 local terms energy: -269.321006 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -884.474854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.474854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.274854 (E_RNA) where: Base-Base interactions energy: -495.719 where: short stacking energy: -233.797 Base-Backbone interact. energy: -0.106 local terms energy: -255.449714 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -868.385314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.385314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.385314 (E_RNA) where: Base-Base interactions energy: -492.013 where: short stacking energy: -212.454 Base-Backbone interact. energy: -0.809 local terms energy: -240.563209 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: -135.000 (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: 176 Temperature: 1.150000 Total energy: -851.573185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.573185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.373185 (E_RNA) where: Base-Base interactions energy: -490.897 where: short stacking energy: -215.212 Base-Backbone interact. energy: 0.152 local terms energy: -227.628471 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -838.093424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.093424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.293424 (E_RNA) where: Base-Base interactions energy: -482.403 where: short stacking energy: -205.755 Base-Backbone interact. energy: 0.356 local terms energy: -219.246428 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -805.705099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.705099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.705099 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -196.403 Base-Backbone interact. energy: -0.756 local terms energy: -223.000653 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -787.144263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.144263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.344263 (E_RNA) where: Base-Base interactions energy: -449.394 where: short stacking energy: -185.456 Base-Backbone interact. energy: -0.899 local terms energy: -200.051517 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -730.580065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.580065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780065 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.049 local terms energy: -199.224422 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1073.958660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.958660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.158660 (E_RNA) where: Base-Base interactions energy: -664.354 where: short stacking energy: -278.467 Base-Backbone interact. energy: -1.893 local terms energy: -270.911830 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -73.445 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1019.821163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.821163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.021163 (E_RNA) where: Base-Base interactions energy: -613.422 where: short stacking energy: -273.990 Base-Backbone interact. energy: -0.428 local terms energy: -269.171129 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -75.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -955.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.818135 (E_RNA) where: Base-Base interactions energy: -549.030 where: short stacking energy: -253.424 Base-Backbone interact. energy: -0.468 local terms energy: -269.319912 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -885.095916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.095916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.095916 (E_RNA) where: Base-Base interactions energy: -492.531 where: short stacking energy: -231.708 Base-Backbone interact. energy: -1.164 local terms energy: -256.401459 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -873.455940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.455940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.455940 (E_RNA) where: Base-Base interactions energy: -493.342 where: short stacking energy: -204.987 Base-Backbone interact. energy: -1.217 local terms energy: -243.896218 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: -135.000 (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: 177 Temperature: 1.150000 Total energy: -873.834979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.834979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.834979 (E_RNA) where: Base-Base interactions energy: -502.743 where: short stacking energy: -225.541 Base-Backbone interact. energy: -1.298 local terms energy: -234.794553 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -843.993803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.993803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.993803 (E_RNA) where: Base-Base interactions energy: -489.374 where: short stacking energy: -216.470 Base-Backbone interact. energy: -0.729 local terms energy: -218.890160 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -778.389389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.389389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.389389 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -174.087 Base-Backbone interact. energy: 1.731 local terms energy: -198.830923 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -764.821977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.821977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.221977 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -190.816 Base-Backbone interact. energy: -0.946 local terms energy: -192.182209 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -753.922397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.922397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.522397 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.905 local terms energy: -203.517720 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1060.770420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.770420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.570420 (E_RNA) where: Base-Base interactions energy: -662.605 where: short stacking energy: -272.492 Base-Backbone interact. energy: -3.023 local terms energy: -261.942478 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: -133.200 (S_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: 178 Temperature: 0.950000 Total energy: -1005.706813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.706813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.306813 (E_RNA) where: Base-Base interactions energy: -598.891 where: short stacking energy: -258.785 Base-Backbone interact. energy: -1.162 local terms energy: -274.254032 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: -131.400 (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: 178 Temperature: 1.000000 Total energy: -972.453405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.453405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.653405 (E_RNA) where: Base-Base interactions energy: -567.883 where: short stacking energy: -247.791 Base-Backbone interact. energy: 0.729 local terms energy: -268.498842 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -895.461256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.461256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.661256 (E_RNA) where: Base-Base interactions energy: -503.305 where: short stacking energy: -229.459 Base-Backbone interact. energy: 0.348 local terms energy: -255.704267 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -861.775407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.775407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.375407 (E_RNA) where: Base-Base interactions energy: -493.040 where: short stacking energy: -228.380 Base-Backbone interact. energy: -2.496 local terms energy: -234.838962 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -863.332602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.332602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.132602 (E_RNA) where: Base-Base interactions energy: -488.967 where: short stacking energy: -214.878 Base-Backbone interact. energy: -0.941 local terms energy: -240.225150 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -803.332692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.332692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.332692 (E_RNA) where: Base-Base interactions energy: -452.095 where: short stacking energy: -188.733 Base-Backbone interact. energy: -3.677 local terms energy: -212.561533 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -797.974681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.974681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.174681 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.176 local terms energy: -212.638612 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -769.558525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.558525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.558525 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -187.413 Base-Backbone interact. energy: -1.924 local terms energy: -197.862166 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -749.021620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.021620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.021620 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -164.195 Base-Backbone interact. energy: 0.313 local terms energy: -187.850566 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: -135.000 (S_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: -1053.990638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.990638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.990638 (E_RNA) where: Base-Base interactions energy: -637.965 where: short stacking energy: -270.309 Base-Backbone interact. energy: 0.749 local terms energy: -281.774817 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1005.649678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.649678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.649678 (E_RNA) where: Base-Base interactions energy: -592.598 where: short stacking energy: -264.018 Base-Backbone interact. energy: -1.025 local terms energy: -277.026240 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -948.576303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.576303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.376303 (E_RNA) where: Base-Base interactions energy: -546.434 where: short stacking energy: -261.030 Base-Backbone interact. energy: -0.336 local terms energy: -268.605758 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -897.334875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.334875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.534875 (E_RNA) where: Base-Base interactions energy: -518.577 where: short stacking energy: -243.800 Base-Backbone interact. energy: -0.521 local terms energy: -241.436699 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -885.123629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.123629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.323629 (E_RNA) where: Base-Base interactions energy: -484.549 where: short stacking energy: -214.835 Base-Backbone interact. energy: -0.653 local terms energy: -263.121436 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -860.257217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.257217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.057217 (E_RNA) where: Base-Base interactions energy: -478.821 where: short stacking energy: -216.133 Base-Backbone interact. energy: -0.763 local terms energy: -247.473475 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -823.473962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.473962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.673962 (E_RNA) where: Base-Base interactions energy: -453.482 where: short stacking energy: -192.569 Base-Backbone interact. energy: -0.621 local terms energy: -232.570818 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -806.960134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.960134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.160134 (E_RNA) where: Base-Base interactions energy: -467.105 where: short stacking energy: -206.907 Base-Backbone interact. energy: -0.421 local terms energy: -202.634009 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -777.742507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.742507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.742507 (E_RNA) where: Base-Base interactions energy: -451.524 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.278 local terms energy: -190.941494 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -691.681607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.681607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081607 (E_RNA) where: Base-Base interactions energy: -385.249 where: short stacking energy: -151.323 Base-Backbone interact. energy: -1.364 local terms energy: -184.468110 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1048.994740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.994740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.994740 (E_RNA) where: Base-Base interactions energy: -641.766 where: short stacking energy: -269.123 Base-Backbone interact. energy: -1.004 local terms energy: -271.224651 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -72.314 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1018.890545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.890545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.890545 (E_RNA) where: Base-Base interactions energy: -616.882 where: short stacking energy: -273.191 Base-Backbone interact. energy: -0.073 local terms energy: -266.935514 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -73.942 Dist. restrs. and SS energy: -135.000 (S_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: 180 Temperature: 1.000000 Total energy: -902.043935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.043935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.043935 (E_RNA) where: Base-Base interactions energy: -510.542 where: short stacking energy: -236.659 Base-Backbone interact. energy: -0.485 local terms energy: -256.016670 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: -135.000 (S_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: 180 Temperature: 1.050000 Total energy: -946.158016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.158016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.158016 (E_RNA) where: Base-Base interactions energy: -554.090 where: short stacking energy: -245.491 Base-Backbone interact. energy: -0.864 local terms energy: -256.204202 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -850.861101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.861101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.061101 (E_RNA) where: Base-Base interactions energy: -475.238 where: short stacking energy: -194.178 Base-Backbone interact. energy: -0.680 local terms energy: -238.143272 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -846.492497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.492497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.492497 (E_RNA) where: Base-Base interactions energy: -493.182 where: short stacking energy: -196.755 Base-Backbone interact. energy: -0.535 local terms energy: -217.775324 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -870.749741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.749741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.549741 (E_RNA) where: Base-Base interactions energy: -518.522 where: short stacking energy: -209.044 Base-Backbone interact. energy: 3.034 local terms energy: -222.061562 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -809.755324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.755324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.155324 (E_RNA) where: Base-Base interactions energy: -464.025 where: short stacking energy: -196.553 Base-Backbone interact. energy: -1.213 local terms energy: -214.916899 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -765.247258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.247258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.047258 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -171.071 Base-Backbone interact. energy: 1.945 local terms energy: -189.867690 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -713.859696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.859696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.059696 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.734 local terms energy: -193.208983 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1052.643323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.643323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.843323 (E_RNA) where: Base-Base interactions energy: -643.163 where: short stacking energy: -265.069 Base-Backbone interact. energy: -0.967 local terms energy: -271.713663 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -76.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1002.467562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.467562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.667562 (E_RNA) where: Base-Base interactions energy: -607.455 where: short stacking energy: -270.568 Base-Backbone interact. energy: 0.577 local terms energy: -258.789786 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -910.732333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.732333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.732333 (E_RNA) where: Base-Base interactions energy: -526.687 where: short stacking energy: -252.996 Base-Backbone interact. energy: 0.030 local terms energy: -249.075038 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: -135.000 (S_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: 181 Temperature: 1.050000 Total energy: -937.302302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.302302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.502302 (E_RNA) where: Base-Base interactions energy: -542.910 where: short stacking energy: -241.364 Base-Backbone interact. energy: -0.666 local terms energy: -256.927160 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -861.374337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.374337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.574337 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -203.926 Base-Backbone interact. energy: -0.277 local terms energy: -233.790771 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -853.648855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.648855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.848855 (E_RNA) where: Base-Base interactions energy: -497.959 where: short stacking energy: -224.912 Base-Backbone interact. energy: -0.180 local terms energy: -227.710467 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -838.849206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.849206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.649206 (E_RNA) where: Base-Base interactions energy: -467.967 where: short stacking energy: -190.168 Base-Backbone interact. energy: 1.404 local terms energy: -239.085782 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -807.503693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.503693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.303693 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -182.568 Base-Backbone interact. energy: 0.094 local terms energy: -229.512817 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -751.397868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.397868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.997868 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -176.873 Base-Backbone interact. energy: -1.269 local terms energy: -198.290373 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -705.853561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.853561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053561 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -132.810 Base-Backbone interact. energy: -1.746 local terms energy: -201.386176 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1051.905422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.905422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.105422 (E_RNA) where: Base-Base interactions energy: -632.618 where: short stacking energy: -260.005 Base-Backbone interact. energy: -0.615 local terms energy: -281.872130 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -75.944 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -986.637502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.637502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.837502 (E_RNA) where: Base-Base interactions energy: -566.491 where: short stacking energy: -248.481 Base-Backbone interact. energy: -0.929 local terms energy: -282.417885 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -987.402033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.402033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.602033 (E_RNA) where: Base-Base interactions energy: -565.966 where: short stacking energy: -262.054 Base-Backbone interact. energy: -0.432 local terms energy: -284.203982 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -882.502723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.502723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.702723 (E_RNA) where: Base-Base interactions energy: -503.159 where: short stacking energy: -231.175 Base-Backbone interact. energy: 0.019 local terms energy: -242.562369 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -858.087006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.087006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.087006 (E_RNA) where: Base-Base interactions energy: -479.759 where: short stacking energy: -210.591 Base-Backbone interact. energy: -1.076 local terms energy: -242.251701 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -827.032314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.032314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.832314 (E_RNA) where: Base-Base interactions energy: -461.517 where: short stacking energy: -194.285 Base-Backbone interact. energy: -0.678 local terms energy: -231.637028 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -856.240270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.240270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.440270 (E_RNA) where: Base-Base interactions energy: -478.108 where: short stacking energy: -208.956 Base-Backbone interact. energy: 1.019 local terms energy: -242.351998 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 1.250000 Total energy: -823.082241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.082241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.082241 (E_RNA) where: Base-Base interactions energy: -473.763 where: short stacking energy: -208.287 Base-Backbone interact. energy: -0.462 local terms energy: -213.857532 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -749.532611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.532611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732611 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -150.190 Base-Backbone interact. energy: -1.701 local terms energy: -197.685788 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -710.990918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.990918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590918 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -155.300 Base-Backbone interact. energy: -1.624 local terms energy: -191.934091 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1054.858130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.858130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.058130 (E_RNA) where: Base-Base interactions energy: -644.261 where: short stacking energy: -272.956 Base-Backbone interact. energy: -0.552 local terms energy: -273.245285 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -76.602 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1019.505551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.505551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.305551 (E_RNA) where: Base-Base interactions energy: -615.567 where: short stacking energy: -267.778 Base-Backbone interact. energy: -0.039 local terms energy: -270.699421 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -957.799888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.799888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.599888 (E_RNA) where: Base-Base interactions energy: -564.891 where: short stacking energy: -263.021 Base-Backbone interact. energy: -0.321 local terms energy: -259.387744 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -877.147675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.147675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.947675 (E_RNA) where: Base-Base interactions energy: -481.361 where: short stacking energy: -222.274 Base-Backbone interact. energy: -0.706 local terms energy: -261.880492 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -64.337 Dist. restrs. and SS energy: -133.200 (S_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: -871.730132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.730132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.930132 (E_RNA) where: Base-Base interactions energy: -487.703 where: short stacking energy: -226.170 Base-Backbone interact. energy: -0.559 local terms energy: -246.668659 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -871.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.232826 (E_RNA) where: Base-Base interactions energy: -516.656 where: short stacking energy: -240.740 Base-Backbone interact. energy: 2.655 local terms energy: -226.232132 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -825.374501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.374501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.574501 (E_RNA) where: Base-Base interactions energy: -461.381 where: short stacking energy: -205.104 Base-Backbone interact. energy: -1.012 local terms energy: -226.181592 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: -136.800 (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: 183 Temperature: 1.250000 Total energy: -828.054352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.054352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.854352 (E_RNA) where: Base-Base interactions energy: -470.085 where: short stacking energy: -202.725 Base-Backbone interact. energy: -0.926 local terms energy: -223.843727 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -782.469686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.469686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.269686 (E_RNA) where: Base-Base interactions energy: -456.736 where: short stacking energy: -189.340 Base-Backbone interact. energy: -0.804 local terms energy: -191.729848 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -731.087061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.087061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687061 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.310 local terms energy: -204.670364 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1064.630484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.630484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.830484 (E_RNA) where: Base-Base interactions energy: -663.291 where: short stacking energy: -267.853 Base-Backbone interact. energy: -2.672 local terms energy: -261.867656 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -71.414 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -997.979233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.979233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.179233 (E_RNA) where: Base-Base interactions energy: -599.080 where: short stacking energy: -263.211 Base-Backbone interact. energy: -0.605 local terms energy: -261.494376 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -940.301831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.301831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.501831 (E_RNA) where: Base-Base interactions energy: -543.836 where: short stacking energy: -260.474 Base-Backbone interact. energy: -1.018 local terms energy: -258.647770 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -882.245714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.245714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.045714 (E_RNA) where: Base-Base interactions energy: -493.494 where: short stacking energy: -236.991 Base-Backbone interact. energy: -0.234 local terms energy: -255.318282 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -899.129928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.129928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.129928 (E_RNA) where: Base-Base interactions energy: -545.210 where: short stacking energy: -239.673 Base-Backbone interact. energy: 0.867 local terms energy: -219.786311 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -848.942993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.942993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.942993 (E_RNA) where: Base-Base interactions energy: -483.880 where: short stacking energy: -206.525 Base-Backbone interact. energy: -1.330 local terms energy: -228.733907 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -828.664873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.664873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.664873 (E_RNA) where: Base-Base interactions energy: -486.302 where: short stacking energy: -218.412 Base-Backbone interact. energy: -0.486 local terms energy: -206.877047 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -808.891450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.891450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.891450 (E_RNA) where: Base-Base interactions energy: -456.422 where: short stacking energy: -196.890 Base-Backbone interact. energy: -1.210 local terms energy: -216.258942 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -796.987307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.987307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.787307 (E_RNA) where: Base-Base interactions energy: -444.967 where: short stacking energy: -168.458 Base-Backbone interact. energy: 0.687 local terms energy: -219.506605 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -729.949574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.949574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.349574 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -176.364 Base-Backbone interact. energy: -2.814 local terms energy: -196.939831 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1056.580475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.580475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.780475 (E_RNA) where: Base-Base interactions energy: -660.075 where: short stacking energy: -271.661 Base-Backbone interact. energy: -1.504 local terms energy: -258.202073 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -995.672368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.872368 (E_RNA) where: Base-Base interactions energy: -580.726 where: short stacking energy: -263.147 Base-Backbone interact. energy: -1.415 local terms energy: -276.730608 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -961.072580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.072580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.272580 (E_RNA) where: Base-Base interactions energy: -553.633 where: short stacking energy: -267.137 Base-Backbone interact. energy: 1.305 local terms energy: -271.944410 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -887.134986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.134986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.334986 (E_RNA) where: Base-Base interactions energy: -514.052 where: short stacking energy: -232.624 Base-Backbone interact. energy: -0.788 local terms energy: -235.495140 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -62.377 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -892.550976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.550976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.550976 (E_RNA) where: Base-Base interactions energy: -494.954 where: short stacking energy: -198.648 Base-Backbone interact. energy: -1.022 local terms energy: -261.575352 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -836.367116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.367116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.167116 (E_RNA) where: Base-Base interactions energy: -468.234 where: short stacking energy: -196.809 Base-Backbone interact. energy: -1.190 local terms energy: -233.743222 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: -133.200 (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: 185 Temperature: 1.200000 Total energy: -856.457436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.457436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.257436 (E_RNA) where: Base-Base interactions energy: -484.064 where: short stacking energy: -216.458 Base-Backbone interact. energy: -0.691 local terms energy: -238.502567 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -784.602686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.602686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.602686 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -173.230 Base-Backbone interact. energy: -1.166 local terms energy: -202.617707 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -785.817295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.817295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.817295 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -191.340 Base-Backbone interact. energy: -0.739 local terms energy: -211.481104 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -707.634240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.634240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.834240 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -158.052 Base-Backbone interact. energy: -1.169 local terms energy: -181.314790 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1069.587267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.587267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.587267 (E_RNA) where: Base-Base interactions energy: -661.150 where: short stacking energy: -269.105 Base-Backbone interact. energy: -1.450 local terms energy: -271.987172 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -982.318600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.318600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.318600 (E_RNA) where: Base-Base interactions energy: -582.274 where: short stacking energy: -266.505 Base-Backbone interact. energy: 0.326 local terms energy: -265.371107 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -72.564 Dist. restrs. and SS energy: -135.000 (S_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: 186 Temperature: 1.000000 Total energy: -914.090770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.090770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.290770 (E_RNA) where: Base-Base interactions energy: -523.333 where: short stacking energy: -253.777 Base-Backbone interact. energy: -0.124 local terms energy: -253.833877 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -939.115416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.115416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.115416 (E_RNA) where: Base-Base interactions energy: -531.254 where: short stacking energy: -252.813 Base-Backbone interact. energy: -0.286 local terms energy: -272.575478 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -869.987779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.987779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.987779 (E_RNA) where: Base-Base interactions energy: -500.375 where: short stacking energy: -201.042 Base-Backbone interact. energy: 0.055 local terms energy: -234.667287 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -884.524267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.524267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.324267 (E_RNA) where: Base-Base interactions energy: -510.491 where: short stacking energy: -211.662 Base-Backbone interact. energy: -2.074 local terms energy: -238.759123 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: -133.200 (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: 186 Temperature: 1.200000 Total energy: -852.769491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.769491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.969491 (E_RNA) where: Base-Base interactions energy: -485.351 where: short stacking energy: -205.350 Base-Backbone interact. energy: -0.000 local terms energy: -230.618520 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -795.359878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.359878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.559878 (E_RNA) where: Base-Base interactions energy: -467.182 where: short stacking energy: -195.663 Base-Backbone interact. energy: -1.745 local terms energy: -189.633091 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -775.339142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.339142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.139142 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -188.725 Base-Backbone interact. energy: 1.959 local terms energy: -205.120993 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -752.449058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.449058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.449058 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -171.099 Base-Backbone interact. energy: 1.045 local terms energy: -199.785540 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: -126.000 (S_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: 187 Temperature: 0.900000 Total energy: -1070.993800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.993800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.993800 (E_RNA) where: Base-Base interactions energy: -652.901 where: short stacking energy: -274.353 Base-Backbone interact. energy: 1.265 local terms energy: -284.357434 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -998.815748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.815748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.815748 (E_RNA) where: Base-Base interactions energy: -595.302 where: short stacking energy: -269.462 Base-Backbone interact. energy: 0.210 local terms energy: -268.723853 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -76.779 Dist. restrs. and SS energy: -135.000 (S_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: 187 Temperature: 1.000000 Total energy: -914.898753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.898753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.698753 (E_RNA) where: Base-Base interactions energy: -538.946 where: short stacking energy: -246.014 Base-Backbone interact. energy: -2.287 local terms energy: -240.465614 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -944.599807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.599807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.599807 (E_RNA) where: Base-Base interactions energy: -542.343 where: short stacking energy: -241.462 Base-Backbone interact. energy: -0.852 local terms energy: -266.404370 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -860.198792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.198792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.398792 (E_RNA) where: Base-Base interactions energy: -474.381 where: short stacking energy: -191.147 Base-Backbone interact. energy: -0.317 local terms energy: -248.700459 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -857.351771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.351771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.951771 (E_RNA) where: Base-Base interactions energy: -505.694 where: short stacking energy: -217.475 Base-Backbone interact. energy: -0.485 local terms energy: -219.772337 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: -131.400 (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: 187 Temperature: 1.200000 Total energy: -842.263691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.263691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.863691 (E_RNA) where: Base-Base interactions energy: -484.005 where: short stacking energy: -216.922 Base-Backbone interact. energy: -0.274 local terms energy: -226.584063 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -805.417268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.417268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.617268 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -189.261 Base-Backbone interact. energy: -0.693 local terms energy: -219.034086 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -786.067109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.067109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.067109 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.558 local terms energy: -215.854825 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -732.030530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.030530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830530 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -152.802 Base-Backbone interact. energy: -1.401 local terms energy: -197.207158 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1064.170758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.170758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.370758 (E_RNA) where: Base-Base interactions energy: -649.703 where: short stacking energy: -253.290 Base-Backbone interact. energy: -0.997 local terms energy: -276.671050 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1005.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.435064 (E_RNA) where: Base-Base interactions energy: -593.434 where: short stacking energy: -263.839 Base-Backbone interact. energy: -2.224 local terms energy: -276.776540 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -909.027320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.027320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.227320 (E_RNA) where: Base-Base interactions energy: -505.845 where: short stacking energy: -223.619 Base-Backbone interact. energy: -0.467 local terms energy: -265.916088 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -907.873671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.873671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.673671 (E_RNA) where: Base-Base interactions energy: -531.432 where: short stacking energy: -242.718 Base-Backbone interact. energy: -0.693 local terms energy: -242.549239 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -65.990 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -889.678120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.678120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.478120 (E_RNA) where: Base-Base interactions energy: -514.163 where: short stacking energy: -237.756 Base-Backbone interact. energy: -1.002 local terms energy: -241.312878 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -845.706720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.706720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.306720 (E_RNA) where: Base-Base interactions energy: -482.532 where: short stacking energy: -213.125 Base-Backbone interact. energy: -1.191 local terms energy: -230.583296 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -834.716345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.716345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.716345 (E_RNA) where: Base-Base interactions energy: -481.702 where: short stacking energy: -218.387 Base-Backbone interact. energy: 0.756 local terms energy: -218.770596 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -818.502833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.502833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.102833 (E_RNA) where: Base-Base interactions energy: -464.314 where: short stacking energy: -189.174 Base-Backbone interact. energy: -0.261 local terms energy: -222.527377 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -796.261581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.261581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.861581 (E_RNA) where: Base-Base interactions energy: -450.139 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.816 local terms energy: -222.906376 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -753.695363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.695363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.695363 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -162.745 Base-Backbone interact. energy: -1.456 local terms energy: -201.579212 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: -135.000 (S_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: 189 Temperature: 0.900000 Total energy: -1070.108199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.108199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.308199 (E_RNA) where: Base-Base interactions energy: -662.884 where: short stacking energy: -258.829 Base-Backbone interact. energy: -2.997 local terms energy: -267.427110 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1037.301054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.301054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.501054 (E_RNA) where: Base-Base interactions energy: -627.241 where: short stacking energy: -279.527 Base-Backbone interact. energy: -0.392 local terms energy: -272.867974 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -919.709590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.709590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.709590 (E_RNA) where: Base-Base interactions energy: -517.239 where: short stacking energy: -244.758 Base-Backbone interact. energy: -0.799 local terms energy: -266.671845 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: -135.000 (S_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: 189 Temperature: 1.050000 Total energy: -905.912381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.912381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.912381 (E_RNA) where: Base-Base interactions energy: -524.192 where: short stacking energy: -242.605 Base-Backbone interact. energy: 3.335 local terms energy: -250.054516 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -889.658681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.658681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.858681 (E_RNA) where: Base-Base interactions energy: -507.838 where: short stacking energy: -209.118 Base-Backbone interact. energy: -1.522 local terms energy: -243.498296 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -876.374415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.374415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.374415 (E_RNA) where: Base-Base interactions energy: -502.221 where: short stacking energy: -222.748 Base-Backbone interact. energy: -0.402 local terms energy: -238.750881 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -844.130905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.130905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.130905 (E_RNA) where: Base-Base interactions energy: -493.245 where: short stacking energy: -211.183 Base-Backbone interact. energy: 0.619 local terms energy: -216.505488 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -814.664591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.664591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.264591 (E_RNA) where: Base-Base interactions energy: -464.670 where: short stacking energy: -191.484 Base-Backbone interact. energy: 2.908 local terms energy: -221.502937 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -804.249946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.249946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.249946 (E_RNA) where: Base-Base interactions energy: -449.739 where: short stacking energy: -186.316 Base-Backbone interact. energy: -0.051 local terms energy: -219.459955 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -734.277049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.277049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.477049 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -175.858 Base-Backbone interact. energy: -1.389 local terms energy: -168.595309 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1027.931266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.931266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.131266 (E_RNA) where: Base-Base interactions energy: -620.569 where: short stacking energy: -277.478 Base-Backbone interact. energy: -1.519 local terms energy: -269.043950 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1038.982836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.982836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.982836 (E_RNA) where: Base-Base interactions energy: -628.354 where: short stacking energy: -250.513 Base-Backbone interact. energy: 3.648 local terms energy: -279.276679 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -966.392651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.392651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.592651 (E_RNA) where: Base-Base interactions energy: -572.484 where: short stacking energy: -240.110 Base-Backbone interact. energy: 1.955 local terms energy: -259.064204 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -908.047072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.047072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.247072 (E_RNA) where: Base-Base interactions energy: -497.056 where: short stacking energy: -232.968 Base-Backbone interact. energy: -1.024 local terms energy: -273.166310 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -896.310872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.310872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.710872 (E_RNA) where: Base-Base interactions energy: -523.625 where: short stacking energy: -229.044 Base-Backbone interact. energy: -1.021 local terms energy: -242.064846 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -852.302281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.302281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.502281 (E_RNA) where: Base-Base interactions energy: -500.682 where: short stacking energy: -221.875 Base-Backbone interact. energy: -0.326 local terms energy: -214.494064 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -828.040870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.040870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.640870 (E_RNA) where: Base-Base interactions energy: -476.405 where: short stacking energy: -199.836 Base-Backbone interact. energy: 0.616 local terms energy: -220.851632 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -814.990035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.990035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.790035 (E_RNA) where: Base-Base interactions energy: -466.104 where: short stacking energy: -200.383 Base-Backbone interact. energy: -0.995 local terms energy: -214.690194 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -758.863512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.863512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.263512 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -165.495 Base-Backbone interact. energy: 1.282 local terms energy: -218.847350 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -707.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100026 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -158.521 Base-Backbone interact. energy: 3.126 local terms energy: -194.984430 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1017.620200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.620200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.820200 (E_RNA) where: Base-Base interactions energy: -609.709 where: short stacking energy: -283.711 Base-Backbone interact. energy: -0.064 local terms energy: -271.046601 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1025.704648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.704648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.704648 (E_RNA) where: Base-Base interactions energy: -628.213 where: short stacking energy: -235.212 Base-Backbone interact. energy: -0.372 local terms energy: -262.119863 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -987.689330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.689330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.289330 (E_RNA) where: Base-Base interactions energy: -592.061 where: short stacking energy: -240.045 Base-Backbone interact. energy: -0.781 local terms energy: -263.447596 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -917.219241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.019241 (E_RNA) where: Base-Base interactions energy: -522.910 where: short stacking energy: -232.299 Base-Backbone interact. energy: -1.114 local terms energy: -259.995256 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -875.624850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.624850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.624850 (E_RNA) where: Base-Base interactions energy: -497.018 where: short stacking energy: -231.669 Base-Backbone interact. energy: -0.967 local terms energy: -242.640112 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -845.123131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.123131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.323131 (E_RNA) where: Base-Base interactions energy: -484.453 where: short stacking energy: -206.725 Base-Backbone interact. energy: -0.752 local terms energy: -223.118559 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -823.040504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.040504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.040504 (E_RNA) where: Base-Base interactions energy: -471.207 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.110 local terms energy: -216.723334 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -804.957531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.957531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.957531 (E_RNA) where: Base-Base interactions energy: -452.640 where: short stacking energy: -192.266 Base-Backbone interact. energy: -0.973 local terms energy: -216.344621 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -784.161325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.161325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.961325 (E_RNA) where: Base-Base interactions energy: -455.005 where: short stacking energy: -189.732 Base-Backbone interact. energy: -0.639 local terms energy: -195.317636 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -746.253010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.253010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253010 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -164.220 Base-Backbone interact. energy: 0.888 local terms energy: -201.857253 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: -135.000 (S_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: 192 Temperature: 0.900000 Total energy: -1047.610867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.610867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.810867 (E_RNA) where: Base-Base interactions energy: -630.885 where: short stacking energy: -252.172 Base-Backbone interact. energy: -1.301 local terms energy: -278.625777 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1009.564289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.564289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.764289 (E_RNA) where: Base-Base interactions energy: -605.884 where: short stacking energy: -251.617 Base-Backbone interact. energy: -0.270 local terms energy: -266.611056 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -70.869 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -941.760900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.760900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.960900 (E_RNA) where: Base-Base interactions energy: -535.832 where: short stacking energy: -238.696 Base-Backbone interact. energy: 1.227 local terms energy: -270.356248 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -949.367715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.367715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.567715 (E_RNA) where: Base-Base interactions energy: -565.296 where: short stacking energy: -256.306 Base-Backbone interact. energy: 1.978 local terms energy: -249.249975 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -876.099270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.099270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.099270 (E_RNA) where: Base-Base interactions energy: -492.197 where: short stacking energy: -228.074 Base-Backbone interact. energy: -0.704 local terms energy: -248.197682 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -830.425911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.425911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.825911 (E_RNA) where: Base-Base interactions energy: -465.613 where: short stacking energy: -211.741 Base-Backbone interact. energy: -1.332 local terms energy: -233.881043 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -813.290138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.290138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.490138 (E_RNA) where: Base-Base interactions energy: -480.145 where: short stacking energy: -199.040 Base-Backbone interact. energy: 0.011 local terms energy: -196.356499 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -787.904417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.904417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.704417 (E_RNA) where: Base-Base interactions energy: -450.678 where: short stacking energy: -202.049 Base-Backbone interact. energy: -0.049 local terms energy: -203.977213 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -776.161702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.161702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.361702 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -180.137 Base-Backbone interact. energy: -0.630 local terms energy: -204.259564 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -778.063932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.063932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.063932 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -186.837 Base-Backbone interact. energy: -1.777 local terms energy: -203.376874 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: -135.000 (S_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: 193 Temperature: 0.900000 Total energy: -1064.597191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.597191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.597191 (E_RNA) where: Base-Base interactions energy: -662.577 where: short stacking energy: -264.167 Base-Backbone interact. energy: -1.548 local terms energy: -265.472089 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1022.509455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.509455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.509455 (E_RNA) where: Base-Base interactions energy: -612.391 where: short stacking energy: -268.466 Base-Backbone interact. energy: -1.828 local terms energy: -273.289941 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: -135.000 (S_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: 193 Temperature: 1.000000 Total energy: -928.515074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.515074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.315074 (E_RNA) where: Base-Base interactions energy: -530.202 where: short stacking energy: -232.332 Base-Backbone interact. energy: -1.505 local terms energy: -263.607288 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -921.424836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.424836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.624836 (E_RNA) where: Base-Base interactions energy: -529.236 where: short stacking energy: -250.647 Base-Backbone interact. energy: -0.219 local terms energy: -255.169456 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -72.923 Dist. restrs. and SS energy: -136.800 (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: 193 Temperature: 1.100000 Total energy: -929.370599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.370599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.370599 (E_RNA) where: Base-Base interactions energy: -556.395 where: short stacking energy: -235.483 Base-Backbone interact. energy: 0.466 local terms energy: -238.441427 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: -135.000 (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: 193 Temperature: 1.150000 Total energy: -840.551323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.551323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.751323 (E_RNA) where: Base-Base interactions energy: -476.347 where: short stacking energy: -194.553 Base-Backbone interact. energy: -0.021 local terms energy: -227.383440 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -839.991274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.991274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.991274 (E_RNA) where: Base-Base interactions energy: -482.997 where: short stacking energy: -202.517 Base-Backbone interact. energy: -0.695 local terms energy: -221.299402 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -784.889833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.889833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.889833 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.169 local terms energy: -220.001977 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -793.218525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.218525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.218525 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -176.916 Base-Backbone interact. energy: 3.489 local terms energy: -223.990438 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -803.573292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.573292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.973292 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -189.683 Base-Backbone interact. energy: -0.190 local terms energy: -228.704630 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1042.318868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.318868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.318868 (E_RNA) where: Base-Base interactions energy: -629.504 where: short stacking energy: -274.022 Base-Backbone interact. energy: -0.472 local terms energy: -277.343063 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1023.952936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.952936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.152936 (E_RNA) where: Base-Base interactions energy: -622.289 where: short stacking energy: -258.840 Base-Backbone interact. energy: -2.738 local terms energy: -262.126613 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -935.145272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.145272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.345272 (E_RNA) where: Base-Base interactions energy: -536.343 where: short stacking energy: -245.278 Base-Backbone interact. energy: -0.839 local terms energy: -261.162444 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -928.818412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.818412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.818412 (E_RNA) where: Base-Base interactions energy: -522.108 where: short stacking energy: -240.212 Base-Backbone interact. energy: -0.929 local terms energy: -270.781895 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -937.311866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.311866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.111866 (E_RNA) where: Base-Base interactions energy: -555.946 where: short stacking energy: -236.982 Base-Backbone interact. energy: 0.011 local terms energy: -248.177337 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -856.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.168374 (E_RNA) where: Base-Base interactions energy: -487.171 where: short stacking energy: -200.652 Base-Backbone interact. energy: -0.930 local terms energy: -235.067361 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -794.188934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.188934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.388934 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -196.650 Base-Backbone interact. energy: 1.984 local terms energy: -212.569502 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -811.380078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.380078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.980078 (E_RNA) where: Base-Base interactions energy: -467.610 where: short stacking energy: -206.225 Base-Backbone interact. energy: 0.907 local terms energy: -213.277153 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -804.759365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.759365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.959365 (E_RNA) where: Base-Base interactions energy: -457.703 where: short stacking energy: -206.911 Base-Backbone interact. energy: 0.771 local terms energy: -220.026902 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -772.524720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.524720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.324720 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -180.076 Base-Backbone interact. energy: -0.587 local terms energy: -195.381794 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1032.232525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.232525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.432525 (E_RNA) where: Base-Base interactions energy: -612.090 where: short stacking energy: -264.083 Base-Backbone interact. energy: -0.810 local terms energy: -282.533035 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1021.897677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.897677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.097677 (E_RNA) where: Base-Base interactions energy: -629.836 where: short stacking energy: -264.981 Base-Backbone interact. energy: -1.527 local terms energy: -253.734403 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -938.515966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.515966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.515966 (E_RNA) where: Base-Base interactions energy: -539.501 where: short stacking energy: -246.320 Base-Backbone interact. energy: -0.637 local terms energy: -263.377385 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: -135.000 (S_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: 195 Temperature: 1.050000 Total energy: -951.816877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.816877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.016877 (E_RNA) where: Base-Base interactions energy: -560.779 where: short stacking energy: -238.270 Base-Backbone interact. energy: -1.170 local terms energy: -253.068033 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -905.408086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.408086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.408086 (E_RNA) where: Base-Base interactions energy: -516.715 where: short stacking energy: -231.526 Base-Backbone interact. energy: -0.014 local terms energy: -253.678698 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: -135.000 (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: 195 Temperature: 1.150000 Total energy: -844.270454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.270454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.470454 (E_RNA) where: Base-Base interactions energy: -488.903 where: short stacking energy: -196.327 Base-Backbone interact. energy: 0.008 local terms energy: -218.575529 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -778.883761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.883761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.883761 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -195.435 Base-Backbone interact. energy: -0.657 local terms energy: -194.463337 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -829.713224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.713224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.713224 (E_RNA) where: Base-Base interactions energy: -465.220 where: short stacking energy: -197.443 Base-Backbone interact. energy: -1.142 local terms energy: -228.351007 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -786.727314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.727314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.727314 (E_RNA) where: Base-Base interactions energy: -448.528 where: short stacking energy: -186.433 Base-Backbone interact. energy: -0.852 local terms energy: -202.346815 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -777.067100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.067100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.067100 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -177.387 Base-Backbone interact. energy: -0.761 local terms energy: -199.028072 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: -135.000 (S_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: 196 Temperature: 0.900000 Total energy: -1028.416120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.416120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.616120 (E_RNA) where: Base-Base interactions energy: -614.445 where: short stacking energy: -270.390 Base-Backbone interact. energy: -3.176 local terms energy: -273.994199 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -74.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1038.428852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.428852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.628852 (E_RNA) where: Base-Base interactions energy: -627.704 where: short stacking energy: -254.729 Base-Backbone interact. energy: -1.911 local terms energy: -272.014250 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -990.225908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.225908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.025908 (E_RNA) where: Base-Base interactions energy: -587.287 where: short stacking energy: -245.687 Base-Backbone interact. energy: -1.467 local terms energy: -268.272466 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -901.825547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.825547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.625547 (E_RNA) where: Base-Base interactions energy: -514.076 where: short stacking energy: -225.774 Base-Backbone interact. energy: 0.518 local terms energy: -255.067197 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -899.630234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.630234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.430234 (E_RNA) where: Base-Base interactions energy: -502.485 where: short stacking energy: -221.861 Base-Backbone interact. energy: -0.857 local terms energy: -263.087804 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -847.492427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.492427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.492427 (E_RNA) where: Base-Base interactions energy: -485.399 where: short stacking energy: -208.206 Base-Backbone interact. energy: -1.287 local terms energy: -225.806215 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -827.309000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.309000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.309000 (E_RNA) where: Base-Base interactions energy: -477.143 where: short stacking energy: -211.303 Base-Backbone interact. energy: -1.371 local terms energy: -213.795075 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -796.171537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.171537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.171537 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -189.648 Base-Backbone interact. energy: -1.001 local terms energy: -215.358609 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -775.806200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.806200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.406200 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -183.648 Base-Backbone interact. energy: -0.715 local terms energy: -197.289161 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -767.485028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.485028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.485028 (E_RNA) where: Base-Base interactions energy: -457.456 where: short stacking energy: -178.123 Base-Backbone interact. energy: -1.235 local terms energy: -173.793672 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: -135.000 (S_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: 197 Temperature: 0.900000 Total energy: -1016.316692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.316692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.516692 (E_RNA) where: Base-Base interactions energy: -612.554 where: short stacking energy: -276.400 Base-Backbone interact. energy: -0.688 local terms energy: -266.274570 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1029.162875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.162875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.362875 (E_RNA) where: Base-Base interactions energy: -640.223 where: short stacking energy: -278.660 Base-Backbone interact. energy: -0.322 local terms energy: -251.817451 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -67.117 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -985.927242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.927242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.527242 (E_RNA) where: Base-Base interactions energy: -590.105 where: short stacking energy: -255.595 Base-Backbone interact. energy: -2.243 local terms energy: -262.179997 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -69.212 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -921.388618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.388618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.788618 (E_RNA) where: Base-Base interactions energy: -523.569 where: short stacking energy: -229.387 Base-Backbone interact. energy: -1.254 local terms energy: -266.965948 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -74.238 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -902.122794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.122794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.722794 (E_RNA) where: Base-Base interactions energy: -510.806 where: short stacking energy: -237.809 Base-Backbone interact. energy: -0.862 local terms energy: -259.055361 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -61.282 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -839.531409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.531409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.331409 (E_RNA) where: Base-Base interactions energy: -476.667 where: short stacking energy: -198.360 Base-Backbone interact. energy: -0.418 local terms energy: -229.246348 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -813.525747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.525747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.325747 (E_RNA) where: Base-Base interactions energy: -458.545 where: short stacking energy: -178.579 Base-Backbone interact. energy: -1.418 local terms energy: -220.361946 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -817.403565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.403565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.203565 (E_RNA) where: Base-Base interactions energy: -456.596 where: short stacking energy: -192.211 Base-Backbone interact. energy: -1.279 local terms energy: -226.327949 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -783.275123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.275123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.075123 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -184.537 Base-Backbone interact. energy: -1.096 local terms energy: -218.180585 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -785.891869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.891869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.691869 (E_RNA) where: Base-Base interactions energy: -451.202 where: short stacking energy: -172.841 Base-Backbone interact. energy: -2.184 local terms energy: -199.305746 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1042.068007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.068007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.268007 (E_RNA) where: Base-Base interactions energy: -636.615 where: short stacking energy: -255.768 Base-Backbone interact. energy: -2.265 local terms energy: -266.387637 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -65.026 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -991.327970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.327970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.527970 (E_RNA) where: Base-Base interactions energy: -575.108 where: short stacking energy: -243.674 Base-Backbone interact. energy: -0.677 local terms energy: -278.743817 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -75.305 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -976.141333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.141333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.941333 (E_RNA) where: Base-Base interactions energy: -582.710 where: short stacking energy: -250.667 Base-Backbone interact. energy: -0.374 local terms energy: -259.857269 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -909.287410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.287410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.887410 (E_RNA) where: Base-Base interactions energy: -518.954 where: short stacking energy: -224.317 Base-Backbone interact. energy: -0.201 local terms energy: -258.732308 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -906.789943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.789943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.589943 (E_RNA) where: Base-Base interactions energy: -530.372 where: short stacking energy: -226.044 Base-Backbone interact. energy: 1.768 local terms energy: -244.985853 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -843.475007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.475007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.075007 (E_RNA) where: Base-Base interactions energy: -491.408 where: short stacking energy: -221.221 Base-Backbone interact. energy: 0.495 local terms energy: -221.161899 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -817.458528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.458528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.458528 (E_RNA) where: Base-Base interactions energy: -458.785 where: short stacking energy: -203.478 Base-Backbone interact. energy: -1.221 local terms energy: -222.452391 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -823.149632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.149632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.949632 (E_RNA) where: Base-Base interactions energy: -468.381 where: short stacking energy: -193.787 Base-Backbone interact. energy: -1.716 local terms energy: -219.851985 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -791.051236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.051236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.251236 (E_RNA) where: Base-Base interactions energy: -448.364 where: short stacking energy: -179.511 Base-Backbone interact. energy: -0.885 local terms energy: -205.002541 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -770.589651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.589651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.589651 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -171.937 Base-Backbone interact. energy: 0.083 local terms energy: -200.550063 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -135.000 (S_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: 199 Temperature: 0.900000 Total energy: -1048.604471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.604471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.604471 (E_RNA) where: Base-Base interactions energy: -645.988 where: short stacking energy: -253.686 Base-Backbone interact. energy: -0.844 local terms energy: -266.772406 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1032.679025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.679025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.879025 (E_RNA) where: Base-Base interactions energy: -609.611 where: short stacking energy: -293.360 Base-Backbone interact. energy: -1.403 local terms energy: -284.865544 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -89.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -969.074605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.074605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.074605 (E_RNA) where: Base-Base interactions energy: -559.590 where: short stacking energy: -236.450 Base-Backbone interact. energy: -1.021 local terms energy: -273.463411 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -63.339 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -919.987736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.987736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.987736 (E_RNA) where: Base-Base interactions energy: -530.410 where: short stacking energy: -224.484 Base-Backbone interact. energy: -2.406 local terms energy: -252.170986 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -879.670486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.670486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.670486 (E_RNA) where: Base-Base interactions energy: -510.291 where: short stacking energy: -217.634 Base-Backbone interact. energy: -1.072 local terms energy: -233.307899 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -835.760974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.760974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.760974 (E_RNA) where: Base-Base interactions energy: -472.965 where: short stacking energy: -207.396 Base-Backbone interact. energy: -1.933 local terms energy: -225.862804 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -816.186134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.186134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.386134 (E_RNA) where: Base-Base interactions energy: -452.230 where: short stacking energy: -189.721 Base-Backbone interact. energy: -1.431 local terms energy: -225.725355 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -816.642868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.642868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.042868 (E_RNA) where: Base-Base interactions energy: -463.056 where: short stacking energy: -202.065 Base-Backbone interact. energy: -0.580 local terms energy: -223.406006 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -773.324846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.324846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.724846 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -192.026 Base-Backbone interact. energy: 0.134 local terms energy: -212.547340 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -808.090180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.090180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.890180 (E_RNA) where: Base-Base interactions energy: -480.423 where: short stacking energy: -202.582 Base-Backbone interact. energy: -0.562 local terms energy: -193.906064 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1044.066504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.066504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.066504 (E_RNA) where: Base-Base interactions energy: -625.355 where: short stacking energy: -251.714 Base-Backbone interact. energy: -2.625 local terms energy: -281.086522 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1014.891780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.891780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.891780 (E_RNA) where: Base-Base interactions energy: -609.217 where: short stacking energy: -273.859 Base-Backbone interact. energy: -1.834 local terms energy: -268.841202 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -78.277 Dist. restrs. and SS energy: -135.000 (S_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: 200 Temperature: 1.000000 Total energy: -930.290153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.290153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.490153 (E_RNA) where: Base-Base interactions energy: -542.234 where: short stacking energy: -227.800 Base-Backbone interact. energy: -0.515 local terms energy: -250.740633 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -942.196493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.196493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.196493 (E_RNA) where: Base-Base interactions energy: -562.098 where: short stacking energy: -242.723 Base-Backbone interact. energy: -1.707 local terms energy: -243.391842 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -861.318564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.318564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.118564 (E_RNA) where: Base-Base interactions energy: -491.514 where: short stacking energy: -214.412 Base-Backbone interact. energy: -0.929 local terms energy: -235.675260 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -899.444244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.444244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.044244 (E_RNA) where: Base-Base interactions energy: -506.527 where: short stacking energy: -234.412 Base-Backbone interact. energy: -0.515 local terms energy: -261.002076 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -813.769930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.769930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.369930 (E_RNA) where: Base-Base interactions energy: -473.760 where: short stacking energy: -185.518 Base-Backbone interact. energy: -0.866 local terms energy: -207.744479 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -791.377807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.377807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.177807 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -183.208 Base-Backbone interact. energy: -1.205 local terms energy: -226.558092 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -760.811048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.811048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.211048 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.554 local terms energy: -208.432899 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -778.719103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.719103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.919103 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.968 local terms energy: -208.768257 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1042.428565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.428565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.628565 (E_RNA) where: Base-Base interactions energy: -627.402 where: short stacking energy: -262.145 Base-Backbone interact. energy: -0.481 local terms energy: -277.745568 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1004.951585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.951585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.751585 (E_RNA) where: Base-Base interactions energy: -602.090 where: short stacking energy: -273.159 Base-Backbone interact. energy: 0.080 local terms energy: -269.741511 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -74.609 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -937.043278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.043278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.643278 (E_RNA) where: Base-Base interactions energy: -548.401 where: short stacking energy: -228.423 Base-Backbone interact. energy: 0.087 local terms energy: -257.328882 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: -131.400 (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: 201 Temperature: 1.050000 Total energy: -953.924626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.924626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.724626 (E_RNA) where: Base-Base interactions energy: -567.336 where: short stacking energy: -261.459 Base-Backbone interact. energy: -1.692 local terms energy: -251.696508 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -854.789221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.789221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.989221 (E_RNA) where: Base-Base interactions energy: -484.692 where: short stacking energy: -218.058 Base-Backbone interact. energy: 0.521 local terms energy: -233.819003 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -877.033003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.033003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.033003 (E_RNA) where: Base-Base interactions energy: -512.394 where: short stacking energy: -230.350 Base-Backbone interact. energy: 0.452 local terms energy: -230.091289 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -805.111430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.111430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.911430 (E_RNA) where: Base-Base interactions energy: -462.234 where: short stacking energy: -185.331 Base-Backbone interact. energy: 0.419 local terms energy: -210.096381 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -800.264841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.264841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.264841 (E_RNA) where: Base-Base interactions energy: -454.314 where: short stacking energy: -182.445 Base-Backbone interact. energy: -0.135 local terms energy: -210.815992 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -767.042060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.042060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.842060 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -171.527 Base-Backbone interact. energy: 0.892 local terms energy: -191.681385 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -776.122451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.122451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.122451 (E_RNA) where: Base-Base interactions energy: -453.003 where: short stacking energy: -170.243 Base-Backbone interact. energy: 0.487 local terms energy: -188.605673 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: -135.000 (S_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: 202 Temperature: 0.900000 Total energy: -1018.657337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.657337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.657337 (E_RNA) where: Base-Base interactions energy: -599.003 where: short stacking energy: -272.363 Base-Backbone interact. energy: -0.866 local terms energy: -283.787741 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1033.609073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.609073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.809073 (E_RNA) where: Base-Base interactions energy: -629.775 where: short stacking energy: -261.642 Base-Backbone interact. energy: -1.690 local terms energy: -265.344065 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -945.184864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.184864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.184864 (E_RNA) where: Base-Base interactions energy: -539.258 where: short stacking energy: -235.267 Base-Backbone interact. energy: 0.331 local terms energy: -271.258130 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: -135.000 (S_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: 202 Temperature: 1.050000 Total energy: -916.935074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.935074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.735074 (E_RNA) where: Base-Base interactions energy: -532.664 where: short stacking energy: -232.303 Base-Backbone interact. energy: -1.456 local terms energy: -249.615257 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -853.191633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.191633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.991633 (E_RNA) where: Base-Base interactions energy: -485.905 where: short stacking energy: -200.153 Base-Backbone interact. energy: -0.959 local terms energy: -233.127647 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -861.772438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.772438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.772438 (E_RNA) where: Base-Base interactions energy: -483.328 where: short stacking energy: -220.043 Base-Backbone interact. energy: -1.599 local terms energy: -241.844689 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -62.301 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -837.320635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.320635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.520635 (E_RNA) where: Base-Base interactions energy: -475.730 where: short stacking energy: -196.305 Base-Backbone interact. energy: 0.058 local terms energy: -224.848607 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -807.132581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.132581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.332581 (E_RNA) where: Base-Base interactions energy: -454.428 where: short stacking energy: -197.502 Base-Backbone interact. energy: -2.530 local terms energy: -213.374774 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: -136.800 (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: 202 Temperature: 1.300000 Total energy: -762.618622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.618622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.818622 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -177.346 Base-Backbone interact. energy: -0.504 local terms energy: -191.533883 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -771.806180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.806180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.406180 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -162.682 Base-Backbone interact. energy: -1.715 local terms energy: -218.905124 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -997.936884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.936884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.136884 (E_RNA) where: Base-Base interactions energy: -584.933 where: short stacking energy: -266.546 Base-Backbone interact. energy: 1.308 local terms energy: -277.511736 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1040.870272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.870272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.670272 (E_RNA) where: Base-Base interactions energy: -625.239 where: short stacking energy: -242.989 Base-Backbone interact. energy: -0.373 local terms energy: -282.058602 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -953.906068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.906068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.906068 (E_RNA) where: Base-Base interactions energy: -557.884 where: short stacking energy: -255.499 Base-Backbone interact. energy: -1.816 local terms energy: -259.206086 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: -135.000 (S_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: 203 Temperature: 1.050000 Total energy: -947.825932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.825932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.625932 (E_RNA) where: Base-Base interactions energy: -543.678 where: short stacking energy: -256.921 Base-Backbone interact. energy: -1.685 local terms energy: -269.263626 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -869.841440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.841440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.041440 (E_RNA) where: Base-Base interactions energy: -506.156 where: short stacking energy: -205.512 Base-Backbone interact. energy: 0.682 local terms energy: -227.566974 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -848.894549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.894549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.694549 (E_RNA) where: Base-Base interactions energy: -472.219 where: short stacking energy: -206.009 Base-Backbone interact. energy: -1.041 local terms energy: -242.435052 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -811.635661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.635661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.635661 (E_RNA) where: Base-Base interactions energy: -456.690 where: short stacking energy: -194.641 Base-Backbone interact. energy: 1.246 local terms energy: -221.191078 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -813.369213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.369213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.169213 (E_RNA) where: Base-Base interactions energy: -461.911 where: short stacking energy: -200.298 Base-Backbone interact. energy: -0.409 local terms energy: -217.849408 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -781.199682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.199682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.399682 (E_RNA) where: Base-Base interactions energy: -460.399 where: short stacking energy: -192.294 Base-Backbone interact. energy: -1.210 local terms energy: -182.790680 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -745.826744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.826744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226744 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.826 local terms energy: -199.564135 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1034.733458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.733458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.733458 (E_RNA) where: Base-Base interactions energy: -629.712 where: short stacking energy: -256.867 Base-Backbone interact. energy: -0.783 local terms energy: -269.238548 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1004.221008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.221008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.821008 (E_RNA) where: Base-Base interactions energy: -569.458 where: short stacking energy: -267.405 Base-Backbone interact. energy: -1.410 local terms energy: -301.952577 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -86.539 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -935.873387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.873387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.673387 (E_RNA) where: Base-Base interactions energy: -535.882 where: short stacking energy: -244.376 Base-Backbone interact. energy: -1.011 local terms energy: -265.780545 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -920.558815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.558815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.758815 (E_RNA) where: Base-Base interactions energy: -515.800 where: short stacking energy: -225.492 Base-Backbone interact. energy: -0.622 local terms energy: -267.337263 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -870.547653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.547653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.547653 (E_RNA) where: Base-Base interactions energy: -492.095 where: short stacking energy: -219.554 Base-Backbone interact. energy: 0.730 local terms energy: -244.183144 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -841.362393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.362393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.562393 (E_RNA) where: Base-Base interactions energy: -479.739 where: short stacking energy: -202.736 Base-Backbone interact. energy: -1.737 local terms energy: -223.087166 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -840.576543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.576543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.776543 (E_RNA) where: Base-Base interactions energy: -470.810 where: short stacking energy: -206.597 Base-Backbone interact. energy: -1.030 local terms energy: -231.936031 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -820.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.524692 (E_RNA) where: Base-Base interactions energy: -468.759 where: short stacking energy: -197.267 Base-Backbone interact. energy: -0.713 local terms energy: -216.052651 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -783.538393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.538393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.138393 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -195.116 Base-Backbone interact. energy: -1.131 local terms energy: -197.475559 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -760.746360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.746360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.746361 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.565 local terms energy: -199.682027 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: -135.000 (S_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: 205 Temperature: 0.900000 Total energy: -1034.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.056627 (E_RNA) where: Base-Base interactions energy: -617.367 where: short stacking energy: -243.330 Base-Backbone interact. energy: -1.108 local terms energy: -279.581695 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1016.273480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.273480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.273480 (E_RNA) where: Base-Base interactions energy: -610.337 where: short stacking energy: -272.544 Base-Backbone interact. energy: -0.475 local terms energy: -270.461548 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -78.114 Dist. restrs. and SS energy: -135.000 (S_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: 205 Temperature: 1.000000 Total energy: -932.263945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.263945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.463945 (E_RNA) where: Base-Base interactions energy: -529.342 where: short stacking energy: -224.391 Base-Backbone interact. energy: -0.875 local terms energy: -265.246817 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -930.327053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.327053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.927053 (E_RNA) where: Base-Base interactions energy: -548.731 where: short stacking energy: -244.720 Base-Backbone interact. energy: -1.042 local terms energy: -249.153925 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -896.232125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.232125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.232125 (E_RNA) where: Base-Base interactions energy: -516.786 where: short stacking energy: -221.255 Base-Backbone interact. energy: -0.378 local terms energy: -244.068336 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -832.931104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.931104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.731104 (E_RNA) where: Base-Base interactions energy: -460.785 where: short stacking energy: -209.590 Base-Backbone interact. energy: -0.367 local terms energy: -238.579044 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -63.587 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -838.592671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.592671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.392671 (E_RNA) where: Base-Base interactions energy: -477.631 where: short stacking energy: -225.772 Base-Backbone interact. energy: -0.242 local terms energy: -227.519733 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -825.492843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.492843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.892843 (E_RNA) where: Base-Base interactions energy: -468.566 where: short stacking energy: -203.452 Base-Backbone interact. energy: 2.721 local terms energy: -230.047739 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -777.436136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.436136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.836136 (E_RNA) where: Base-Base interactions energy: -448.021 where: short stacking energy: -188.571 Base-Backbone interact. energy: 1.016 local terms energy: -200.831000 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -754.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.687104 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -163.683 Base-Backbone interact. energy: 1.970 local terms energy: -200.913338 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1032.137421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.137421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.137421 (E_RNA) where: Base-Base interactions energy: -628.501 where: short stacking energy: -252.444 Base-Backbone interact. energy: -2.136 local terms energy: -266.499993 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1002.383590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.383590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.583590 (E_RNA) where: Base-Base interactions energy: -576.165 where: short stacking energy: -260.900 Base-Backbone interact. energy: -0.017 local terms energy: -289.401535 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -83.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -956.946368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.946368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.146368 (E_RNA) where: Base-Base interactions energy: -568.928 where: short stacking energy: -249.184 Base-Backbone interact. energy: -0.343 local terms energy: -250.874432 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -912.962852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.962852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.562852 (E_RNA) where: Base-Base interactions energy: -532.393 where: short stacking energy: -244.678 Base-Backbone interact. energy: -0.725 local terms energy: -248.445021 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -847.310241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.310241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.310241 (E_RNA) where: Base-Base interactions energy: -473.448 where: short stacking energy: -202.945 Base-Backbone interact. energy: -0.662 local terms energy: -238.200873 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -892.652354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.652354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.252354 (E_RNA) where: Base-Base interactions energy: -517.786 where: short stacking energy: -232.180 Base-Backbone interact. energy: -1.366 local terms energy: -242.100382 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -814.331706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.331706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.331706 (E_RNA) where: Base-Base interactions energy: -482.646 where: short stacking energy: -208.394 Base-Backbone interact. energy: -0.495 local terms energy: -196.190569 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -817.713849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.713849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.713849 (E_RNA) where: Base-Base interactions energy: -461.417 where: short stacking energy: -208.721 Base-Backbone interact. energy: -0.477 local terms energy: -220.819998 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -784.071974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.071974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.871974 (E_RNA) where: Base-Base interactions energy: -441.606 where: short stacking energy: -186.430 Base-Backbone interact. energy: 0.254 local terms energy: -209.520700 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -764.270628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.270628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.070628 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -177.663 Base-Backbone interact. energy: -1.110 local terms energy: -190.218842 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1042.550188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.550188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.750188 (E_RNA) where: Base-Base interactions energy: -628.783 where: short stacking energy: -261.672 Base-Backbone interact. energy: -1.010 local terms energy: -275.956891 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -986.451903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.451903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.651903 (E_RNA) where: Base-Base interactions energy: -573.046 where: short stacking energy: -255.938 Base-Backbone interact. energy: -0.537 local terms energy: -276.068696 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -951.950676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.950676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.150676 (E_RNA) where: Base-Base interactions energy: -558.435 where: short stacking energy: -230.435 Base-Backbone interact. energy: -0.688 local terms energy: -256.026872 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -916.413338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.413338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.613338 (E_RNA) where: Base-Base interactions energy: -541.065 where: short stacking energy: -239.171 Base-Backbone interact. energy: -1.001 local terms energy: -237.547587 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -64.511 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -854.304743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.304743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.304743 (E_RNA) where: Base-Base interactions energy: -495.325 where: short stacking energy: -221.701 Base-Backbone interact. energy: -0.172 local terms energy: -223.807946 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -850.317289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.317289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.517289 (E_RNA) where: Base-Base interactions energy: -487.797 where: short stacking energy: -212.417 Base-Backbone interact. energy: 0.434 local terms energy: -226.154801 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -812.378539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.378539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.978539 (E_RNA) where: Base-Base interactions energy: -474.908 where: short stacking energy: -201.468 Base-Backbone interact. energy: 0.061 local terms energy: -206.130839 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: -131.400 (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: 207 Temperature: 1.250000 Total energy: -797.177344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.177344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.377344 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -199.108 Base-Backbone interact. energy: -0.306 local terms energy: -216.409665 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -785.889668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.889668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.089668 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -184.830 Base-Backbone interact. energy: 0.594 local terms energy: -210.687934 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -756.257899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.257899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657899 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.644 local terms energy: -200.706862 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1032.424898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.424898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.424898 (E_RNA) where: Base-Base interactions energy: -618.186 where: short stacking energy: -260.547 Base-Backbone interact. energy: 1.182 local terms energy: -280.420966 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1006.371502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.371502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.571502 (E_RNA) where: Base-Base interactions energy: -594.414 where: short stacking energy: -278.991 Base-Backbone interact. energy: -1.091 local terms energy: -274.066303 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -986.026596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.026596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.226596 (E_RNA) where: Base-Base interactions energy: -573.421 where: short stacking energy: -262.447 Base-Backbone interact. energy: -0.228 local terms energy: -275.578138 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -47.332 tors. eta vs tors. theta energy: -77.446 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -936.329236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.329236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.329236 (E_RNA) where: Base-Base interactions energy: -543.230 where: short stacking energy: -242.434 Base-Backbone interact. energy: -1.187 local terms energy: -256.912818 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -842.036412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.036412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.036412 (E_RNA) where: Base-Base interactions energy: -479.487 where: short stacking energy: -197.601 Base-Backbone interact. energy: -0.303 local terms energy: -227.246434 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -843.299331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.299331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.299331 (E_RNA) where: Base-Base interactions energy: -476.664 where: short stacking energy: -208.071 Base-Backbone interact. energy: -0.400 local terms energy: -231.234741 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -868.457027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.457027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.457027 (E_RNA) where: Base-Base interactions energy: -488.722 where: short stacking energy: -222.478 Base-Backbone interact. energy: -0.729 local terms energy: -244.005871 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -794.797337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.797337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.397337 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.918 local terms energy: -219.471874 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -769.537014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.537014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.137014 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -172.170 Base-Backbone interact. energy: -2.012 local terms energy: -213.543941 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -773.492985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.492985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.492985 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.438 local terms energy: -202.538058 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: -135.000 (S_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: 209 Temperature: 0.900000 Total energy: -1053.173098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.173098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.173098 (E_RNA) where: Base-Base interactions energy: -645.916 where: short stacking energy: -262.199 Base-Backbone interact. energy: -1.537 local terms energy: -270.720535 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -985.353063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.353063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.353063 (E_RNA) where: Base-Base interactions energy: -580.494 where: short stacking energy: -257.398 Base-Backbone interact. energy: 1.134 local terms energy: -270.993362 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: -135.000 (S_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: 209 Temperature: 1.000000 Total energy: -949.699344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.699344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.699344 (E_RNA) where: Base-Base interactions energy: -556.006 where: short stacking energy: -257.798 Base-Backbone interact. energy: -1.517 local terms energy: -257.176578 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -67.477 Dist. restrs. and SS energy: -135.000 (S_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: 209 Temperature: 1.050000 Total energy: -918.205432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.205432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.405432 (E_RNA) where: Base-Base interactions energy: -525.943 where: short stacking energy: -237.303 Base-Backbone interact. energy: -1.616 local terms energy: -253.846147 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -846.280044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.280044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.080044 (E_RNA) where: Base-Base interactions energy: -472.999 where: short stacking energy: -209.227 Base-Backbone interact. energy: 0.356 local terms energy: -240.436833 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -845.283903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.283903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.483903 (E_RNA) where: Base-Base interactions energy: -467.013 where: short stacking energy: -204.749 Base-Backbone interact. energy: -2.032 local terms energy: -239.438787 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -853.179775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.179775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.179775 (E_RNA) where: Base-Base interactions energy: -485.600 where: short stacking energy: -207.459 Base-Backbone interact. energy: -0.051 local terms energy: -232.528626 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -803.978701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.978701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.978701 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -187.692 Base-Backbone interact. energy: -0.319 local terms energy: -222.183793 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -763.616650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.616650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.816650 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.059 local terms energy: -192.513201 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -762.490571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.490571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.090571 (E_RNA) where: Base-Base interactions energy: -448.202 where: short stacking energy: -182.435 Base-Backbone interact. energy: 1.847 local terms energy: -184.735948 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1044.890214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.890214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.090214 (E_RNA) where: Base-Base interactions energy: -639.230 where: short stacking energy: -280.227 Base-Backbone interact. energy: 0.049 local terms energy: -268.909313 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -993.856368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.856368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.056368 (E_RNA) where: Base-Base interactions energy: -587.115 where: short stacking energy: -266.037 Base-Backbone interact. energy: -1.349 local terms energy: -268.592667 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -933.206401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.206401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.006401 (E_RNA) where: Base-Base interactions energy: -537.349 where: short stacking energy: -230.604 Base-Backbone interact. energy: -0.072 local terms energy: -262.585854 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -934.372325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.372325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.972325 (E_RNA) where: Base-Base interactions energy: -551.355 where: short stacking energy: -257.101 Base-Backbone interact. energy: -0.643 local terms energy: -250.973989 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -71.034 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -881.449914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.449914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.449914 (E_RNA) where: Base-Base interactions energy: -507.279 where: short stacking energy: -220.359 Base-Backbone interact. energy: -0.507 local terms energy: -238.663413 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -868.169524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.169524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.169524 (E_RNA) where: Base-Base interactions energy: -496.194 where: short stacking energy: -219.855 Base-Backbone interact. energy: -1.699 local terms energy: -235.276475 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -864.904350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.904350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.104350 (E_RNA) where: Base-Base interactions energy: -500.374 where: short stacking energy: -228.241 Base-Backbone interact. energy: -0.250 local terms energy: -227.480309 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -804.550509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.550509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.950509 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -185.486 Base-Backbone interact. energy: -0.881 local terms energy: -224.107212 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -792.188916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.188916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.188916 (E_RNA) where: Base-Base interactions energy: -450.228 where: short stacking energy: -188.681 Base-Backbone interact. energy: 3.338 local terms energy: -210.299010 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -734.469098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.469098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.469098 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -165.477 Base-Backbone interact. energy: 3.295 local terms energy: -176.531242 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: -135.000 (S_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: 211 Temperature: 0.900000 Total energy: -1035.047670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.047670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.847670 (E_RNA) where: Base-Base interactions energy: -622.050 where: short stacking energy: -268.623 Base-Backbone interact. energy: -3.138 local terms energy: -276.660197 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -993.722223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.722223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.722223 (E_RNA) where: Base-Base interactions energy: -573.218 where: short stacking energy: -268.649 Base-Backbone interact. energy: 0.789 local terms energy: -286.292574 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -78.624 Dist. restrs. and SS energy: -135.000 (S_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: 211 Temperature: 1.000000 Total energy: -934.812091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.812091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.812091 (E_RNA) where: Base-Base interactions energy: -551.567 where: short stacking energy: -248.842 Base-Backbone interact. energy: -0.360 local terms energy: -247.884696 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: -135.000 (S_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: 211 Temperature: 1.050000 Total energy: -927.728894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.728894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.728894 (E_RNA) where: Base-Base interactions energy: -526.887 where: short stacking energy: -231.721 Base-Backbone interact. energy: 2.043 local terms energy: -267.885192 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -863.511101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.511101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.711101 (E_RNA) where: Base-Base interactions energy: -488.831 where: short stacking energy: -210.070 Base-Backbone interact. energy: -0.206 local terms energy: -237.673917 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -886.311131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.311131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.511131 (E_RNA) where: Base-Base interactions energy: -497.862 where: short stacking energy: -220.520 Base-Backbone interact. energy: -1.512 local terms energy: -250.137658 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -869.311137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.311137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.511137 (E_RNA) where: Base-Base interactions energy: -520.674 where: short stacking energy: -233.807 Base-Backbone interact. energy: -0.469 local terms energy: -211.368073 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -810.494505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.494505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.094505 (E_RNA) where: Base-Base interactions energy: -453.007 where: short stacking energy: -192.848 Base-Backbone interact. energy: -0.114 local terms energy: -225.973975 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -809.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.257984 (E_RNA) where: Base-Base interactions energy: -452.169 where: short stacking energy: -196.928 Base-Backbone interact. energy: -0.304 local terms energy: -219.785226 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -732.790296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.790296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190296 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -168.199 Base-Backbone interact. energy: -2.263 local terms energy: -192.577054 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1048.866729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.866729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.066729 (E_RNA) where: Base-Base interactions energy: -655.047 where: short stacking energy: -278.461 Base-Backbone interact. energy: 0.574 local terms energy: -257.593280 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -992.774600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.774600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.574600 (E_RNA) where: Base-Base interactions energy: -577.486 where: short stacking energy: -266.305 Base-Backbone interact. energy: 0.056 local terms energy: -282.145043 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -73.908 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -923.783200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.783200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.983200 (E_RNA) where: Base-Base interactions energy: -539.694 where: short stacking energy: -221.024 Base-Backbone interact. energy: -0.639 local terms energy: -246.650885 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -918.314998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.314998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.314998 (E_RNA) where: Base-Base interactions energy: -519.385 where: short stacking energy: -239.412 Base-Backbone interact. energy: -0.978 local terms energy: -262.952450 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -915.240773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.240773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.240773 (E_RNA) where: Base-Base interactions energy: -538.398 where: short stacking energy: -246.688 Base-Backbone interact. energy: -1.091 local terms energy: -240.752160 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -845.265076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.265076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.465076 (E_RNA) where: Base-Base interactions energy: -473.015 where: short stacking energy: -204.279 Base-Backbone interact. energy: -0.481 local terms energy: -234.969727 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -860.352458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.352458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.352458 (E_RNA) where: Base-Base interactions energy: -484.723 where: short stacking energy: -219.089 Base-Backbone interact. energy: -3.687 local terms energy: -236.941914 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -803.645566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.645566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.845566 (E_RNA) where: Base-Base interactions energy: -460.200 where: short stacking energy: -186.797 Base-Backbone interact. energy: -0.470 local terms energy: -206.175584 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -805.593610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.593610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.393610 (E_RNA) where: Base-Base interactions energy: -451.991 where: short stacking energy: -192.536 Base-Backbone interact. energy: -0.694 local terms energy: -219.708592 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -728.330671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.330671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530671 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.918 local terms energy: -188.602895 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1043.241280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.241280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.441280 (E_RNA) where: Base-Base interactions energy: -655.102 where: short stacking energy: -273.850 Base-Backbone interact. energy: -1.689 local terms energy: -249.650661 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -993.856173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.856173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.056173 (E_RNA) where: Base-Base interactions energy: -581.796 where: short stacking energy: -271.452 Base-Backbone interact. energy: -1.223 local terms energy: -274.037577 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -75.682 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -940.479777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.479777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.679777 (E_RNA) where: Base-Base interactions energy: -546.794 where: short stacking energy: -249.945 Base-Backbone interact. energy: 0.723 local terms energy: -257.608741 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -72.293 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -917.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.444376 (E_RNA) where: Base-Base interactions energy: -522.987 where: short stacking energy: -231.973 Base-Backbone interact. energy: 2.378 local terms energy: -263.834736 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -923.040107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.040107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.040107 (E_RNA) where: Base-Base interactions energy: -540.295 where: short stacking energy: -243.500 Base-Backbone interact. energy: 1.188 local terms energy: -248.933179 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -829.892584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.892584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.492584 (E_RNA) where: Base-Base interactions energy: -477.808 where: short stacking energy: -196.921 Base-Backbone interact. energy: 0.902 local terms energy: -221.586942 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: -131.400 (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: 213 Temperature: 1.200000 Total energy: -838.990473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.990473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.190473 (E_RNA) where: Base-Base interactions energy: -484.850 where: short stacking energy: -219.768 Base-Backbone interact. energy: -0.340 local terms energy: -217.000806 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -816.550290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.550290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.150290 (E_RNA) where: Base-Base interactions energy: -465.849 where: short stacking energy: -190.198 Base-Backbone interact. energy: 0.637 local terms energy: -219.938933 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -769.982368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.982368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.182368 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.902 local terms energy: -195.487647 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -731.922093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.922093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.322093 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -167.157 Base-Backbone interact. energy: 0.747 local terms energy: -198.035445 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1049.847800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.847800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.047800 (E_RNA) where: Base-Base interactions energy: -644.520 where: short stacking energy: -272.916 Base-Backbone interact. energy: -1.531 local terms energy: -266.996501 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1008.529616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.529616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.529616 (E_RNA) where: Base-Base interactions energy: -598.140 where: short stacking energy: -274.051 Base-Backbone interact. energy: -0.113 local terms energy: -275.276744 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -74.197 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -953.119235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.119235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.319235 (E_RNA) where: Base-Base interactions energy: -550.769 where: short stacking energy: -257.259 Base-Backbone interact. energy: -0.024 local terms energy: -265.525750 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -922.618799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.618799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.818799 (E_RNA) where: Base-Base interactions energy: -519.840 where: short stacking energy: -245.978 Base-Backbone interact. energy: -1.291 local terms energy: -264.687393 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -73.203 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -882.338958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.338958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.538958 (E_RNA) where: Base-Base interactions energy: -501.017 where: short stacking energy: -225.269 Base-Backbone interact. energy: -1.147 local terms energy: -243.374998 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -889.395848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.395848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.395848 (E_RNA) where: Base-Base interactions energy: -515.827 where: short stacking energy: -227.002 Base-Backbone interact. energy: 0.536 local terms energy: -239.104336 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -825.315502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.315502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.315502 (E_RNA) where: Base-Base interactions energy: -476.951 where: short stacking energy: -201.032 Base-Backbone interact. energy: 0.101 local terms energy: -213.465436 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -813.369261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.369261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.969261 (E_RNA) where: Base-Base interactions energy: -469.045 where: short stacking energy: -192.066 Base-Backbone interact. energy: 0.050 local terms energy: -212.974186 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -723.404911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.404911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404911 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.806 local terms energy: -193.377736 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -744.471910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.471910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.071910 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -148.824 Base-Backbone interact. energy: -1.013 local terms energy: -203.972950 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1050.725526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.725526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.925526 (E_RNA) where: Base-Base interactions energy: -639.859 where: short stacking energy: -272.075 Base-Backbone interact. energy: -1.112 local terms energy: -272.954547 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -992.808852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.808852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.008852 (E_RNA) where: Base-Base interactions energy: -576.731 where: short stacking energy: -266.377 Base-Backbone interact. energy: -0.515 local terms energy: -278.763259 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -82.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -962.437701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.437701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.637701 (E_RNA) where: Base-Base interactions energy: -552.086 where: short stacking energy: -252.524 Base-Backbone interact. energy: -0.559 local terms energy: -272.993495 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -933.519196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.519196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.519196 (E_RNA) where: Base-Base interactions energy: -527.274 where: short stacking energy: -240.060 Base-Backbone interact. energy: -0.531 local terms energy: -270.713723 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -70.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -864.098220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.098220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.698220 (E_RNA) where: Base-Base interactions energy: -506.584 where: short stacking energy: -218.077 Base-Backbone interact. energy: -0.671 local terms energy: -225.443360 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -889.395330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.395330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.195330 (E_RNA) where: Base-Base interactions energy: -507.588 where: short stacking energy: -218.540 Base-Backbone interact. energy: -1.262 local terms energy: -247.345791 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -827.340988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.340988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.140988 (E_RNA) where: Base-Base interactions energy: -449.683 where: short stacking energy: -195.231 Base-Backbone interact. energy: -0.171 local terms energy: -244.287217 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -815.804430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.804430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.004430 (E_RNA) where: Base-Base interactions energy: -467.393 where: short stacking energy: -199.321 Base-Backbone interact. energy: -1.528 local terms energy: -210.083378 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -747.388875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.388875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.588875 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.027 local terms energy: -213.357589 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -749.398775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.398775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.198775 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.137 local terms energy: -186.404621 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1037.852385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.852385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.852385 (E_RNA) where: Base-Base interactions energy: -635.658 where: short stacking energy: -271.770 Base-Backbone interact. energy: -1.666 local terms energy: -265.528510 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -70.988 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1003.597383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.597383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.797383 (E_RNA) where: Base-Base interactions energy: -597.176 where: short stacking energy: -276.284 Base-Backbone interact. energy: 0.168 local terms energy: -269.790159 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -967.732667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.732667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.732667 (E_RNA) where: Base-Base interactions energy: -564.844 where: short stacking energy: -256.192 Base-Backbone interact. energy: -1.477 local terms energy: -266.412319 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -907.699826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.699826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.899826 (E_RNA) where: Base-Base interactions energy: -523.542 where: short stacking energy: -231.543 Base-Backbone interact. energy: 2.561 local terms energy: -249.918368 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -899.078481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.078481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.878481 (E_RNA) where: Base-Base interactions energy: -519.624 where: short stacking energy: -226.223 Base-Backbone interact. energy: -0.958 local terms energy: -245.296023 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -867.411322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.411322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.411322 (E_RNA) where: Base-Base interactions energy: -487.673 where: short stacking energy: -207.591 Base-Backbone interact. energy: 1.374 local terms energy: -246.112401 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -57.426 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -846.551481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.551481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.551481 (E_RNA) where: Base-Base interactions energy: -467.737 where: short stacking energy: -208.386 Base-Backbone interact. energy: 1.480 local terms energy: -245.294089 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -806.788754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.788754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.988754 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -182.572 Base-Backbone interact. energy: -1.219 local terms energy: -224.230921 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: -136.800 (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: 216 Temperature: 1.300000 Total energy: -779.927944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.927944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.127944 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -175.122 Base-Backbone interact. energy: -2.335 local terms energy: -208.665775 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -713.698763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.698763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098763 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -174.147 Base-Backbone interact. energy: 1.278 local terms energy: -180.784984 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1059.373235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.373235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.573235 (E_RNA) where: Base-Base interactions energy: -648.517 where: short stacking energy: -276.295 Base-Backbone interact. energy: 2.256 local terms energy: -276.311798 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -987.731779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.731779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.731779 (E_RNA) where: Base-Base interactions energy: -582.202 where: short stacking energy: -257.202 Base-Backbone interact. energy: 0.439 local terms energy: -270.968985 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -72.035 Dist. restrs. and SS energy: -135.000 (S_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: 217 Temperature: 1.000000 Total energy: -971.518265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.518265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.718265 (E_RNA) where: Base-Base interactions energy: -573.850 where: short stacking energy: -247.946 Base-Backbone interact. energy: -1.407 local terms energy: -259.460424 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -64.715 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -928.232346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.232346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.232346 (E_RNA) where: Base-Base interactions energy: -526.440 where: short stacking energy: -233.909 Base-Backbone interact. energy: 0.107 local terms energy: -266.899466 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -877.986391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.986391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.186391 (E_RNA) where: Base-Base interactions energy: -491.857 where: short stacking energy: -208.847 Base-Backbone interact. energy: -1.613 local terms energy: -247.716597 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -830.690999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.690999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.290999 (E_RNA) where: Base-Base interactions energy: -463.446 where: short stacking energy: -198.754 Base-Backbone interact. energy: -0.373 local terms energy: -235.472247 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -829.774669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.774669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.974669 (E_RNA) where: Base-Base interactions energy: -469.581 where: short stacking energy: -208.568 Base-Backbone interact. energy: -0.228 local terms energy: -223.165007 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -807.298677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.298677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.498677 (E_RNA) where: Base-Base interactions energy: -461.461 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.892 local terms energy: -208.145343 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -781.533633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.533633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.133633 (E_RNA) where: Base-Base interactions energy: -448.440 where: short stacking energy: -187.648 Base-Backbone interact. energy: -1.581 local terms energy: -200.112452 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -717.775850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.775850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975850 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -163.398 Base-Backbone interact. energy: -1.548 local terms energy: -182.581844 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1051.597220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.597220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.797220 (E_RNA) where: Base-Base interactions energy: -635.216 where: short stacking energy: -272.452 Base-Backbone interact. energy: -0.686 local terms energy: -278.895343 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -984.874832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.874832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.074832 (E_RNA) where: Base-Base interactions energy: -574.375 where: short stacking energy: -258.111 Base-Backbone interact. energy: -0.647 local terms energy: -273.052674 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -962.045130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.045130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.245130 (E_RNA) where: Base-Base interactions energy: -556.845 where: short stacking energy: -256.831 Base-Backbone interact. energy: -0.614 local terms energy: -267.785972 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -73.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -922.295640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.295640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.295640 (E_RNA) where: Base-Base interactions energy: -524.352 where: short stacking energy: -229.432 Base-Backbone interact. energy: -0.154 local terms energy: -262.789450 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -860.215400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.215400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.215400 (E_RNA) where: Base-Base interactions energy: -484.165 where: short stacking energy: -207.469 Base-Backbone interact. energy: -0.839 local terms energy: -240.211165 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: -135.000 (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: 218 Temperature: 1.150000 Total energy: -853.797301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.797301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.997301 (E_RNA) where: Base-Base interactions energy: -486.676 where: short stacking energy: -203.106 Base-Backbone interact. energy: -1.012 local terms energy: -229.309357 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -814.765789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.765789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.965789 (E_RNA) where: Base-Base interactions energy: -463.173 where: short stacking energy: -209.064 Base-Backbone interact. energy: -1.159 local terms energy: -213.633310 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -817.359177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.359177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.559177 (E_RNA) where: Base-Base interactions energy: -458.005 where: short stacking energy: -203.839 Base-Backbone interact. energy: 0.088 local terms energy: -222.641686 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -783.939882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.939882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.539882 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -190.480 Base-Backbone interact. energy: 0.893 local terms energy: -210.359457 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -734.717155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.717155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317155 (E_RNA) where: Base-Base interactions energy: -401.348 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.361 local terms energy: -201.608355 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1048.294681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.294681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.494681 (E_RNA) where: Base-Base interactions energy: -638.490 where: short stacking energy: -275.835 Base-Backbone interact. energy: 0.385 local terms energy: -273.389384 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -69.298 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -998.507518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.507518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.507518 (E_RNA) where: Base-Base interactions energy: -586.954 where: short stacking energy: -267.080 Base-Backbone interact. energy: -1.980 local terms energy: -274.573115 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -79.424 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -970.301269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.301269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.501269 (E_RNA) where: Base-Base interactions energy: -571.149 where: short stacking energy: -256.836 Base-Backbone interact. energy: 0.722 local terms energy: -263.074783 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -81.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -903.421009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.421009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.621009 (E_RNA) where: Base-Base interactions energy: -496.253 where: short stacking energy: -229.069 Base-Backbone interact. energy: -0.133 local terms energy: -270.235050 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -880.271014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.271014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.271014 (E_RNA) where: Base-Base interactions energy: -496.704 where: short stacking energy: -215.335 Base-Backbone interact. energy: -0.512 local terms energy: -248.054292 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -840.227657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.227657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.227657 (E_RNA) where: Base-Base interactions energy: -477.840 where: short stacking energy: -199.146 Base-Backbone interact. energy: 1.804 local terms energy: -229.191594 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -822.951135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.951135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.151135 (E_RNA) where: Base-Base interactions energy: -458.917 where: short stacking energy: -195.479 Base-Backbone interact. energy: -0.655 local terms energy: -226.578786 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -807.209632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.209632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.009632 (E_RNA) where: Base-Base interactions energy: -463.077 where: short stacking energy: -194.263 Base-Backbone interact. energy: -0.530 local terms energy: -210.401993 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -781.913296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.913296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.913296 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -170.963 Base-Backbone interact. energy: -1.185 local terms energy: -205.358014 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -734.703859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.703859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503859 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -146.429 Base-Backbone interact. energy: 2.023 local terms energy: -207.109227 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1050.685609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.685609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.885609 (E_RNA) where: Base-Base interactions energy: -636.532 where: short stacking energy: -266.500 Base-Backbone interact. energy: -1.838 local terms energy: -275.515562 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -72.917 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1019.200585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.200585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.400585 (E_RNA) where: Base-Base interactions energy: -599.919 where: short stacking energy: -271.945 Base-Backbone interact. energy: -1.362 local terms energy: -281.118913 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -82.117 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -978.227308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.227308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.227308 (E_RNA) where: Base-Base interactions energy: -566.732 where: short stacking energy: -252.808 Base-Backbone interact. energy: -1.079 local terms energy: -275.415556 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -77.400 Dist. restrs. and SS energy: -135.000 (S_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: -902.508110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.508110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.108110 (E_RNA) where: Base-Base interactions energy: -511.305 where: short stacking energy: -242.996 Base-Backbone interact. energy: 1.326 local terms energy: -261.128730 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -869.570288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.570288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.770288 (E_RNA) where: Base-Base interactions energy: -495.193 where: short stacking energy: -222.608 Base-Backbone interact. energy: -0.539 local terms energy: -237.038310 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -847.253314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.253314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.853314 (E_RNA) where: Base-Base interactions energy: -477.812 where: short stacking energy: -202.315 Base-Backbone interact. energy: -1.897 local terms energy: -236.144005 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -835.899982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.899982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.699982 (E_RNA) where: Base-Base interactions energy: -479.725 where: short stacking energy: -222.841 Base-Backbone interact. energy: -0.671 local terms energy: -222.304090 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -811.963513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.963513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.163513 (E_RNA) where: Base-Base interactions energy: -464.607 where: short stacking energy: -192.707 Base-Backbone interact. energy: 3.600 local terms energy: -214.156268 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -742.203703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.203703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.603703 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.758 local terms energy: -214.812191 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -762.585805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.585805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.585805 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -182.374 Base-Backbone interact. energy: -0.420 local terms energy: -196.298312 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: -135.000 (S_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: 221 Temperature: 0.900000 Total energy: -1032.348689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.348689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.548689 (E_RNA) where: Base-Base interactions energy: -615.788 where: short stacking energy: -255.374 Base-Backbone interact. energy: 1.960 local terms energy: -281.720800 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -75.895 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1009.913981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.913981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.713981 (E_RNA) where: Base-Base interactions energy: -593.626 where: short stacking energy: -280.487 Base-Backbone interact. energy: -1.574 local terms energy: -281.514472 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -981.931891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.931891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.131891 (E_RNA) where: Base-Base interactions energy: -580.300 where: short stacking energy: -269.496 Base-Backbone interact. energy: -1.236 local terms energy: -263.595781 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -77.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -895.529797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.529797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.729797 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -236.529 Base-Backbone interact. energy: -0.923 local terms energy: -245.717886 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -906.499031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.499031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.699031 (E_RNA) where: Base-Base interactions energy: -527.584 where: short stacking energy: -245.815 Base-Backbone interact. energy: -0.143 local terms energy: -241.971964 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -70.550 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -854.618220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.618220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.818220 (E_RNA) where: Base-Base interactions energy: -493.467 where: short stacking energy: -199.620 Base-Backbone interact. energy: 0.412 local terms energy: -224.763298 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -858.838830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.838830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.238830 (E_RNA) where: Base-Base interactions energy: -492.783 where: short stacking energy: -208.231 Base-Backbone interact. energy: 0.159 local terms energy: -236.615245 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -809.243593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.243593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.043593 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -179.664 Base-Backbone interact. energy: -0.065 local terms energy: -231.904316 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -747.783234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.783234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.383234 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -166.241 Base-Backbone interact. energy: -1.846 local terms energy: -195.877345 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -775.666564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.666564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.466564 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.580 local terms energy: -215.749865 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1024.302296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.502296 (E_RNA) where: Base-Base interactions energy: -618.619 where: short stacking energy: -258.602 Base-Backbone interact. energy: -2.802 local terms energy: -266.081096 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1002.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.898316 (E_RNA) where: Base-Base interactions energy: -599.386 where: short stacking energy: -267.017 Base-Backbone interact. energy: -1.171 local terms energy: -270.340869 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -80.410 Dist. restrs. and SS energy: -131.400 (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: 222 Temperature: 1.000000 Total energy: -975.415762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.415762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.415762 (E_RNA) where: Base-Base interactions energy: -592.143 where: short stacking energy: -269.844 Base-Backbone interact. energy: -0.693 local terms energy: -247.580045 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -891.056817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.056817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.256817 (E_RNA) where: Base-Base interactions energy: -503.688 where: short stacking energy: -220.394 Base-Backbone interact. energy: -2.847 local terms energy: -247.721884 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -895.243089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.243089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.443089 (E_RNA) where: Base-Base interactions energy: -525.317 where: short stacking energy: -249.107 Base-Backbone interact. energy: -0.648 local terms energy: -232.477876 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -71.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -855.534334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.534334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.134334 (E_RNA) where: Base-Base interactions energy: -482.219 where: short stacking energy: -212.819 Base-Backbone interact. energy: 0.334 local terms energy: -242.249793 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -796.484546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.484546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.084546 (E_RNA) where: Base-Base interactions energy: -460.581 where: short stacking energy: -183.487 Base-Backbone interact. energy: -0.533 local terms energy: -203.970305 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -823.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.890994 (E_RNA) where: Base-Base interactions energy: -467.092 where: short stacking energy: -210.043 Base-Backbone interact. energy: 0.837 local terms energy: -220.635821 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -785.423673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.423673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.423673 (E_RNA) where: Base-Base interactions energy: -455.075 where: short stacking energy: -175.633 Base-Backbone interact. energy: -2.143 local terms energy: -193.205541 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -740.820942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.820942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.420942 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -177.439 Base-Backbone interact. energy: 0.412 local terms energy: -185.841002 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1027.284071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.284071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.284071 (E_RNA) where: Base-Base interactions energy: -611.216 where: short stacking energy: -266.496 Base-Backbone interact. energy: -0.002 local terms energy: -281.066222 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -73.750 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1011.583905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.583905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.783905 (E_RNA) where: Base-Base interactions energy: -588.580 where: short stacking energy: -268.316 Base-Backbone interact. energy: 1.556 local terms energy: -287.759427 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -81.656 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1000.126867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.126867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.326867 (E_RNA) where: Base-Base interactions energy: -587.113 where: short stacking energy: -266.158 Base-Backbone interact. energy: -0.476 local terms energy: -275.737162 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -76.055 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -908.483290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.483290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.683290 (E_RNA) where: Base-Base interactions energy: -529.228 where: short stacking energy: -228.006 Base-Backbone interact. energy: -0.440 local terms energy: -242.015044 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -878.326914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.326914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.126914 (E_RNA) where: Base-Base interactions energy: -509.049 where: short stacking energy: -228.487 Base-Backbone interact. energy: -1.200 local terms energy: -234.878181 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -849.855756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.855756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.655756 (E_RNA) where: Base-Base interactions energy: -489.833 where: short stacking energy: -222.645 Base-Backbone interact. energy: -1.181 local terms energy: -225.641829 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -811.475805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.475805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.475805 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -189.657 Base-Backbone interact. energy: -0.190 local terms energy: -230.376225 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -816.904468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.904468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.104468 (E_RNA) where: Base-Base interactions energy: -452.031 where: short stacking energy: -182.810 Base-Backbone interact. energy: -1.017 local terms energy: -227.056552 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: -136.800 (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: 223 Temperature: 1.300000 Total energy: -780.958929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.958929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.158929 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -178.407 Base-Backbone interact. energy: -1.143 local terms energy: -202.906200 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -727.486363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.486363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.286363 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -167.111 Base-Backbone interact. energy: 1.040 local terms energy: -217.349827 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1034.593171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.593171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.593171 (E_RNA) where: Base-Base interactions energy: -606.170 where: short stacking energy: -288.144 Base-Backbone interact. energy: -1.208 local terms energy: -292.215135 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -997.842706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.842706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.042706 (E_RNA) where: Base-Base interactions energy: -608.658 where: short stacking energy: -250.717 Base-Backbone interact. energy: 0.201 local terms energy: -252.585209 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -971.778752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.778752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.978752 (E_RNA) where: Base-Base interactions energy: -567.411 where: short stacking energy: -251.622 Base-Backbone interact. energy: -0.236 local terms energy: -267.331538 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -69.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -922.311530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.311530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.511530 (E_RNA) where: Base-Base interactions energy: -528.349 where: short stacking energy: -234.203 Base-Backbone interact. energy: -0.311 local terms energy: -256.851029 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -881.375923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.375923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.375923 (E_RNA) where: Base-Base interactions energy: -496.619 where: short stacking energy: -227.216 Base-Backbone interact. energy: -1.258 local terms energy: -248.498386 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: -135.000 (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: 224 Temperature: 1.150000 Total energy: -854.056751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.056751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.656751 (E_RNA) where: Base-Base interactions energy: -500.825 where: short stacking energy: -220.177 Base-Backbone interact. energy: -0.286 local terms energy: -221.545390 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: -131.400 (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: 224 Temperature: 1.200000 Total energy: -849.639449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.639449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.439449 (E_RNA) where: Base-Base interactions energy: -482.395 where: short stacking energy: -204.540 Base-Backbone interact. energy: -0.707 local terms energy: -233.337064 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -794.908225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.908225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.108225 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.985 local terms energy: -217.952772 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: -136.800 (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: 224 Temperature: 1.300000 Total energy: -790.680543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.680543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.280543 (E_RNA) where: Base-Base interactions energy: -451.315 where: short stacking energy: -186.719 Base-Backbone interact. energy: -1.118 local terms energy: -206.847940 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -711.226953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.226953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426953 (E_RNA) where: Base-Base interactions energy: -387.659 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.298 local terms energy: -204.469685 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1035.847075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.847075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.047075 (E_RNA) where: Base-Base interactions energy: -613.937 where: short stacking energy: -277.659 Base-Backbone interact. energy: -0.586 local terms energy: -284.524137 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -82.611 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1025.936639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.936639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.536639 (E_RNA) where: Base-Base interactions energy: -622.484 where: short stacking energy: -235.512 Base-Backbone interact. energy: -2.921 local terms energy: -269.131754 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: -131.400 (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: 225 Temperature: 1.000000 Total energy: -990.667987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.667987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.667987 (E_RNA) where: Base-Base interactions energy: -563.889 where: short stacking energy: -245.654 Base-Backbone interact. energy: 1.399 local terms energy: -293.177233 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -59.586 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -81.648 Dist. restrs. and SS energy: -135.000 (S_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: 225 Temperature: 1.050000 Total energy: -915.032488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.032488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.232488 (E_RNA) where: Base-Base interactions energy: -513.389 where: short stacking energy: -245.181 Base-Backbone interact. energy: -1.834 local terms energy: -263.009300 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -72.389 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -866.743275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.743275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.543275 (E_RNA) where: Base-Base interactions energy: -478.358 where: short stacking energy: -211.492 Base-Backbone interact. energy: 2.277 local terms energy: -257.462940 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -863.289128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.289128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.889128 (E_RNA) where: Base-Base interactions energy: -502.097 where: short stacking energy: -222.999 Base-Backbone interact. energy: 3.555 local terms energy: -233.347365 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -863.499812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.499812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.499812 (E_RNA) where: Base-Base interactions energy: -475.568 where: short stacking energy: -214.540 Base-Backbone interact. energy: 0.974 local terms energy: -253.906513 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -827.244672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.244672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.844672 (E_RNA) where: Base-Base interactions energy: -469.691 where: short stacking energy: -194.930 Base-Backbone interact. energy: 1.580 local terms energy: -227.734235 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -779.658246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.658246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.658246 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.903 local terms energy: -208.099581 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -744.502418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.102418 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -160.737 Base-Backbone interact. energy: 0.880 local terms energy: -206.567486 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1036.529998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.529998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.529998 (E_RNA) where: Base-Base interactions energy: -614.763 where: short stacking energy: -263.910 Base-Backbone interact. energy: -3.735 local terms energy: -283.032470 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1012.724196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.724196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.724196 (E_RNA) where: Base-Base interactions energy: -603.735 where: short stacking energy: -276.943 Base-Backbone interact. energy: -0.539 local terms energy: -273.450655 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -83.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -992.511738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.511738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.711738 (E_RNA) where: Base-Base interactions energy: -585.765 where: short stacking energy: -266.700 Base-Backbone interact. energy: 0.123 local terms energy: -270.070275 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -899.497439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.497439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.497439 (E_RNA) where: Base-Base interactions energy: -507.829 where: short stacking energy: -236.553 Base-Backbone interact. energy: -1.308 local terms energy: -255.360608 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -900.535748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.535748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.735748 (E_RNA) where: Base-Base interactions energy: -528.210 where: short stacking energy: -241.474 Base-Backbone interact. energy: -0.778 local terms energy: -234.747379 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -63.249 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -860.093899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.093899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.093899 (E_RNA) where: Base-Base interactions energy: -495.776 where: short stacking energy: -226.808 Base-Backbone interact. energy: -1.230 local terms energy: -228.087101 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -824.199925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.199925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.799925 (E_RNA) where: Base-Base interactions energy: -477.540 where: short stacking energy: -200.436 Base-Backbone interact. energy: -0.956 local terms energy: -214.304618 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -815.268200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.268200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.468200 (E_RNA) where: Base-Base interactions energy: -463.529 where: short stacking energy: -195.320 Base-Backbone interact. energy: 0.526 local terms energy: -215.465422 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -767.531926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.531926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.331926 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -190.129 Base-Backbone interact. energy: -0.584 local terms energy: -200.989606 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -762.064109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.064109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.864109 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -172.347 Base-Backbone interact. energy: 0.040 local terms energy: -200.176914 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1033.177738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.177738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.177738 (E_RNA) where: Base-Base interactions energy: -628.932 where: short stacking energy: -249.692 Base-Backbone interact. energy: -2.529 local terms energy: -266.716984 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -997.194586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.194586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.994586 (E_RNA) where: Base-Base interactions energy: -581.082 where: short stacking energy: -254.478 Base-Backbone interact. energy: -0.928 local terms energy: -281.984787 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1001.283933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.283933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.283933 (E_RNA) where: Base-Base interactions energy: -589.334 where: short stacking energy: -283.216 Base-Backbone interact. energy: -0.500 local terms energy: -276.450150 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -84.807 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -913.651461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.651461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.651461 (E_RNA) where: Base-Base interactions energy: -521.838 where: short stacking energy: -252.738 Base-Backbone interact. energy: 0.884 local terms energy: -257.697163 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -945.434614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.434614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.634614 (E_RNA) where: Base-Base interactions energy: -552.719 where: short stacking energy: -236.061 Base-Backbone interact. energy: -1.107 local terms energy: -254.808349 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -850.324000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.324000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.524000 (E_RNA) where: Base-Base interactions energy: -482.635 where: short stacking energy: -203.243 Base-Backbone interact. energy: 1.657 local terms energy: -232.546566 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -859.253272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.253272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.453272 (E_RNA) where: Base-Base interactions energy: -478.261 where: short stacking energy: -213.544 Base-Backbone interact. energy: -0.357 local terms energy: -243.835559 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -806.413271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.413271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.213271 (E_RNA) where: Base-Base interactions energy: -462.435 where: short stacking energy: -185.567 Base-Backbone interact. energy: -2.038 local terms energy: -208.739819 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -761.006861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.006861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.606861 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -185.935 Base-Backbone interact. energy: 3.649 local terms energy: -195.115247 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -772.383901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.383901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.983901 (E_RNA) where: Base-Base interactions energy: -459.925 where: short stacking energy: -188.764 Base-Backbone interact. energy: -1.048 local terms energy: -180.011473 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1029.640800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.640800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.440800 (E_RNA) where: Base-Base interactions energy: -629.906 where: short stacking energy: -262.893 Base-Backbone interact. energy: -1.343 local terms energy: -265.191964 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: -133.200 (S_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: 228 Temperature: 0.950000 Total energy: -1019.719264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.719264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.719264 (E_RNA) where: Base-Base interactions energy: -586.354 where: short stacking energy: -277.913 Base-Backbone interact. energy: -0.331 local terms energy: -298.033980 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -81.436 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1000.096510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.096510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.896510 (E_RNA) where: Base-Base interactions energy: -586.668 where: short stacking energy: -276.145 Base-Backbone interact. energy: -0.984 local terms energy: -279.244850 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -79.251 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -921.000320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.000320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.200320 (E_RNA) where: Base-Base interactions energy: -529.955 where: short stacking energy: -253.391 Base-Backbone interact. energy: 0.352 local terms energy: -254.597166 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -937.893330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.893330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.893330 (E_RNA) where: Base-Base interactions energy: -541.463 where: short stacking energy: -239.285 Base-Backbone interact. energy: -0.635 local terms energy: -260.795309 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: -135.000 (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: 228 Temperature: 1.150000 Total energy: -878.117345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.117345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.917345 (E_RNA) where: Base-Base interactions energy: -515.485 where: short stacking energy: -226.169 Base-Backbone interact. energy: 0.121 local terms energy: -229.553067 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: -133.200 (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: 228 Temperature: 1.200000 Total energy: -831.177001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.177001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.177001 (E_RNA) where: Base-Base interactions energy: -476.548 where: short stacking energy: -209.897 Base-Backbone interact. energy: 0.080 local terms energy: -219.708750 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -810.081980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.081980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.281980 (E_RNA) where: Base-Base interactions energy: -458.475 where: short stacking energy: -195.038 Base-Backbone interact. energy: -1.340 local terms energy: -213.466915 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -782.740885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.740885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.540885 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -174.154 Base-Backbone interact. energy: 0.626 local terms energy: -202.358855 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -753.715025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.715025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.715025 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -179.311 Base-Backbone interact. energy: 1.901 local terms energy: -183.901087 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: -135.000 (S_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: 229 Temperature: 0.900000 Total energy: -1049.071348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.071348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.271348 (E_RNA) where: Base-Base interactions energy: -640.502 where: short stacking energy: -267.078 Base-Backbone interact. energy: -1.525 local terms energy: -270.244672 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -985.857631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.857631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.057631 (E_RNA) where: Base-Base interactions energy: -575.711 where: short stacking energy: -259.357 Base-Backbone interact. energy: 1.882 local terms energy: -275.228061 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -72.244 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -975.299778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.299778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.299778 (E_RNA) where: Base-Base interactions energy: -560.668 where: short stacking energy: -253.131 Base-Backbone interact. energy: -1.384 local terms energy: -278.246984 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -941.815610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.815610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.015610 (E_RNA) where: Base-Base interactions energy: -552.425 where: short stacking energy: -249.234 Base-Backbone interact. energy: -0.713 local terms energy: -251.878156 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -891.251504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.251504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.051504 (E_RNA) where: Base-Base interactions energy: -520.013 where: short stacking energy: -246.681 Base-Backbone interact. energy: -0.245 local terms energy: -237.794037 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -864.224423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.224423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.824423 (E_RNA) where: Base-Base interactions energy: -489.225 where: short stacking energy: -202.956 Base-Backbone interact. energy: -0.642 local terms energy: -242.957372 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -819.474985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.474985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.474985 (E_RNA) where: Base-Base interactions energy: -479.852 where: short stacking energy: -195.512 Base-Backbone interact. energy: -0.302 local terms energy: -204.321944 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -801.289215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.089215 (E_RNA) where: Base-Base interactions energy: -451.716 where: short stacking energy: -196.985 Base-Backbone interact. energy: -0.394 local terms energy: -215.978790 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -823.421966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.421966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.621966 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -174.799 Base-Backbone interact. energy: -1.329 local terms energy: -237.642677 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -729.207943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.207943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.407943 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -162.543 Base-Backbone interact. energy: 1.502 local terms energy: -208.743340 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: -118.800 (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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1011.113024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.113024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.313024 (E_RNA) where: Base-Base interactions energy: -598.918 where: short stacking energy: -270.522 Base-Backbone interact. energy: -0.732 local terms energy: -274.663236 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1012.270532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.270532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.470532 (E_RNA) where: Base-Base interactions energy: -601.642 where: short stacking energy: -242.143 Base-Backbone interact. energy: -0.410 local terms energy: -273.417772 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -70.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -946.494541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.494541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.694541 (E_RNA) where: Base-Base interactions energy: -544.030 where: short stacking energy: -233.960 Base-Backbone interact. energy: 2.530 local terms energy: -268.194373 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -944.987854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.987854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.187854 (E_RNA) where: Base-Base interactions energy: -547.442 where: short stacking energy: -248.538 Base-Backbone interact. energy: -0.235 local terms energy: -260.510392 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -69.963 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -913.670844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.670844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.470844 (E_RNA) where: Base-Base interactions energy: -533.233 where: short stacking energy: -247.385 Base-Backbone interact. energy: 0.792 local terms energy: -248.029504 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -869.246625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.246625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.246625 (E_RNA) where: Base-Base interactions energy: -496.196 where: short stacking energy: -212.629 Base-Backbone interact. energy: -0.406 local terms energy: -237.645137 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -831.876751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.876751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.876751 (E_RNA) where: Base-Base interactions energy: -480.204 where: short stacking energy: -203.934 Base-Backbone interact. energy: -0.527 local terms energy: -216.146209 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -789.329252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.329252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.129252 (E_RNA) where: Base-Base interactions energy: -459.524 where: short stacking energy: -199.201 Base-Backbone interact. energy: 7.850 local terms energy: -204.455896 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -783.961267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.961267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.761267 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -182.067 Base-Backbone interact. energy: -1.310 local terms energy: -232.985710 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -724.632378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.632378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832378 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -160.793 Base-Backbone interact. energy: 0.180 local terms energy: -189.992185 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1025.891843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.891843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.091843 (E_RNA) where: Base-Base interactions energy: -608.160 where: short stacking energy: -283.706 Base-Backbone interact. energy: -0.668 local terms energy: -280.264539 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1010.713986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.713986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.713986 (E_RNA) where: Base-Base interactions energy: -610.083 where: short stacking energy: -258.702 Base-Backbone interact. energy: -1.788 local terms energy: -263.842779 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: -135.000 (S_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: 231 Temperature: 1.000000 Total energy: -961.039423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.039423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.239423 (E_RNA) where: Base-Base interactions energy: -562.898 where: short stacking energy: -240.640 Base-Backbone interact. energy: -2.523 local terms energy: -258.817943 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -941.383594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.383594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.583594 (E_RNA) where: Base-Base interactions energy: -541.492 where: short stacking energy: -243.806 Base-Backbone interact. energy: -0.762 local terms energy: -262.329749 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -898.073995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.073995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.073995 (E_RNA) where: Base-Base interactions energy: -500.900 where: short stacking energy: -227.239 Base-Backbone interact. energy: -1.702 local terms energy: -260.471696 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -877.118012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.118012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.718012 (E_RNA) where: Base-Base interactions energy: -509.918 where: short stacking energy: -219.395 Base-Backbone interact. energy: -0.597 local terms energy: -235.202981 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -820.651112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.651112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.651112 (E_RNA) where: Base-Base interactions energy: -468.754 where: short stacking energy: -203.230 Base-Backbone interact. energy: 0.239 local terms energy: -217.136751 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -819.674071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.674071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.874071 (E_RNA) where: Base-Base interactions energy: -481.598 where: short stacking energy: -207.121 Base-Backbone interact. energy: 0.768 local terms energy: -202.043878 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: -136.800 (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: 231 Temperature: 1.300000 Total energy: -782.430349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.430349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.830349 (E_RNA) where: Base-Base interactions energy: -455.471 where: short stacking energy: -176.047 Base-Backbone interact. energy: -1.352 local terms energy: -196.007383 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -734.320260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.320260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.120260 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.600 local terms energy: -195.983677 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1033.730795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.730795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.730795 (E_RNA) where: Base-Base interactions energy: -624.784 where: short stacking energy: -268.510 Base-Backbone interact. energy: -1.769 local terms energy: -272.176876 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -992.935769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.935769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.135769 (E_RNA) where: Base-Base interactions energy: -577.556 where: short stacking energy: -262.801 Base-Backbone interact. energy: -1.280 local terms energy: -277.299575 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -956.171651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.171651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.171651 (E_RNA) where: Base-Base interactions energy: -554.507 where: short stacking energy: -258.389 Base-Backbone interact. energy: -0.642 local terms energy: -266.023089 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -941.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.541240 (E_RNA) where: Base-Base interactions energy: -533.989 where: short stacking energy: -259.414 Base-Backbone interact. energy: -0.960 local terms energy: -271.591770 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -77.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -886.810671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.810671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.410671 (E_RNA) where: Base-Base interactions energy: -523.378 where: short stacking energy: -242.764 Base-Backbone interact. energy: 1.067 local terms energy: -233.099370 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -859.638916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.638916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.838916 (E_RNA) where: Base-Base interactions energy: -507.904 where: short stacking energy: -210.004 Base-Backbone interact. energy: -0.544 local terms energy: -214.390925 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -857.033441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.033441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.033441 (E_RNA) where: Base-Base interactions energy: -481.353 where: short stacking energy: -212.999 Base-Backbone interact. energy: -1.674 local terms energy: -239.006403 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -809.659511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.659511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.459511 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -181.617 Base-Backbone interact. energy: -0.699 local terms energy: -225.920570 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -795.911717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.911717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.911717 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -194.263 Base-Backbone interact. energy: -0.384 local terms energy: -217.984070 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -729.506574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.506574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106574 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -150.531 Base-Backbone interact. energy: -1.602 local terms energy: -202.265932 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1030.827774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.827774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.027774 (E_RNA) where: Base-Base interactions energy: -617.428 where: short stacking energy: -249.866 Base-Backbone interact. energy: -1.164 local terms energy: -275.435439 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1007.749252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.749252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.749252 (E_RNA) where: Base-Base interactions energy: -582.530 where: short stacking energy: -261.259 Base-Backbone interact. energy: 2.578 local terms energy: -292.797460 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: -135.000 (S_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: 233 Temperature: 1.000000 Total energy: -991.120304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.120304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.320304 (E_RNA) where: Base-Base interactions energy: -576.115 where: short stacking energy: -279.371 Base-Backbone interact. energy: -0.707 local terms energy: -277.498541 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -902.857539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.857539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.857539 (E_RNA) where: Base-Base interactions energy: -509.448 where: short stacking energy: -227.601 Base-Backbone interact. energy: -1.681 local terms energy: -256.728461 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -69.998 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -903.387837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.387837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.387837 (E_RNA) where: Base-Base interactions energy: -514.100 where: short stacking energy: -232.753 Base-Backbone interact. energy: -0.398 local terms energy: -253.889928 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -839.730222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.730222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.730222 (E_RNA) where: Base-Base interactions energy: -478.078 where: short stacking energy: -205.409 Base-Backbone interact. energy: -1.718 local terms energy: -224.934271 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -848.850493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.850493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.650493 (E_RNA) where: Base-Base interactions energy: -502.537 where: short stacking energy: -200.227 Base-Backbone interact. energy: -1.435 local terms energy: -211.678974 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -810.867868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.867868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.267868 (E_RNA) where: Base-Base interactions energy: -449.138 where: short stacking energy: -196.381 Base-Backbone interact. energy: -0.502 local terms energy: -231.628122 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -782.187326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.187326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.387326 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -176.258 Base-Backbone interact. energy: -1.422 local terms energy: -201.474826 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -722.798853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.798853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798853 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.897 local terms energy: -184.765630 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: -126.000 (S_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: 234 Temperature: 0.900000 Total energy: -1049.172469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.172469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.172469 (E_RNA) where: Base-Base interactions energy: -621.752 where: short stacking energy: -258.528 Base-Backbone interact. energy: -1.118 local terms energy: -291.302404 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1003.259843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.259843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.259843 (E_RNA) where: Base-Base interactions energy: -588.009 where: short stacking energy: -279.403 Base-Backbone interact. energy: -0.308 local terms energy: -279.943402 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -83.748 Dist. restrs. and SS energy: -135.000 (S_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: -990.459237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.459237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.459237 (E_RNA) where: Base-Base interactions energy: -569.172 where: short stacking energy: -265.082 Base-Backbone interact. energy: -0.679 local terms energy: -285.608459 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -63.910 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -81.257 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -899.134518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.134518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.334518 (E_RNA) where: Base-Base interactions energy: -524.733 where: short stacking energy: -221.687 Base-Backbone interact. energy: -0.216 local terms energy: -237.385210 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -902.637816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.637816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.637816 (E_RNA) where: Base-Base interactions energy: -526.403 where: short stacking energy: -222.103 Base-Backbone interact. energy: -1.419 local terms energy: -239.815750 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -843.953602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.953602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.953602 (E_RNA) where: Base-Base interactions energy: -486.203 where: short stacking energy: -200.213 Base-Backbone interact. energy: 0.719 local terms energy: -223.470549 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -827.491904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.491904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.291904 (E_RNA) where: Base-Base interactions energy: -475.492 where: short stacking energy: -192.549 Base-Backbone interact. energy: 0.735 local terms energy: -219.534893 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -786.508206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.508206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.508206 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -175.841 Base-Backbone interact. energy: -1.726 local terms energy: -205.190590 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -783.764283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.764283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.564283 (E_RNA) where: Base-Base interactions energy: -446.285 where: short stacking energy: -179.201 Base-Backbone interact. energy: 1.656 local terms energy: -205.934932 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -718.261119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.261119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661119 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.184 local terms energy: -189.558532 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1025.805459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.805459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.005459 (E_RNA) where: Base-Base interactions energy: -616.513 where: short stacking energy: -261.637 Base-Backbone interact. energy: -1.477 local terms energy: -271.015990 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -72.447 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -995.914465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.914465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.114465 (E_RNA) where: Base-Base interactions energy: -590.477 where: short stacking energy: -263.992 Base-Backbone interact. energy: -0.253 local terms energy: -268.384813 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -980.959611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.959611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.559611 (E_RNA) where: Base-Base interactions energy: -570.763 where: short stacking energy: -267.307 Base-Backbone interact. energy: 0.355 local terms energy: -279.151905 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -901.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.655103 (E_RNA) where: Base-Base interactions energy: -529.401 where: short stacking energy: -237.859 Base-Backbone interact. energy: -0.580 local terms energy: -238.673135 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: -133.200 (S_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: 235 Temperature: 1.100000 Total energy: -885.782908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.782908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.782908 (E_RNA) where: Base-Base interactions energy: -515.720 where: short stacking energy: -226.607 Base-Backbone interact. energy: -1.239 local terms energy: -233.824403 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -817.487028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.487028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.487028 (E_RNA) where: Base-Base interactions energy: -459.096 where: short stacking energy: -204.032 Base-Backbone interact. energy: -0.837 local terms energy: -222.554076 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -845.107940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.107940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.707940 (E_RNA) where: Base-Base interactions energy: -488.703 where: short stacking energy: -197.005 Base-Backbone interact. energy: -1.560 local terms energy: -223.444958 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -811.244650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.244650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.844650 (E_RNA) where: Base-Base interactions energy: -454.052 where: short stacking energy: -210.092 Base-Backbone interact. energy: 3.343 local terms energy: -229.136243 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -780.303584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.303584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.103584 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.581 local terms energy: -201.928059 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -732.075974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.075974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275974 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -184.235 Base-Backbone interact. energy: 0.774 local terms energy: -189.065631 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1028.038798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.038798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.238798 (E_RNA) where: Base-Base interactions energy: -611.062 where: short stacking energy: -260.006 Base-Backbone interact. energy: -2.416 local terms energy: -277.761140 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -991.739918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.739918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.939918 (E_RNA) where: Base-Base interactions energy: -584.424 where: short stacking energy: -263.385 Base-Backbone interact. energy: 0.189 local terms energy: -270.704714 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -980.485678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.485678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.685678 (E_RNA) where: Base-Base interactions energy: -568.479 where: short stacking energy: -248.395 Base-Backbone interact. energy: -0.088 local terms energy: -275.118899 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -915.424415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.424415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.224415 (E_RNA) where: Base-Base interactions energy: -534.204 where: short stacking energy: -240.383 Base-Backbone interact. energy: -0.214 local terms energy: -247.806739 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: -133.200 (S_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: 236 Temperature: 1.100000 Total energy: -926.299211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.299211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.499211 (E_RNA) where: Base-Base interactions energy: -535.066 where: short stacking energy: -236.616 Base-Backbone interact. energy: -0.062 local terms energy: -254.371270 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -820.135284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.135284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.935284 (E_RNA) where: Base-Base interactions energy: -461.150 where: short stacking energy: -214.265 Base-Backbone interact. energy: -0.816 local terms energy: -224.968766 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -828.047296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.047296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.047296 (E_RNA) where: Base-Base interactions energy: -473.006 where: short stacking energy: -187.216 Base-Backbone interact. energy: -0.515 local terms energy: -219.526069 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: -135.000 (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: 236 Temperature: 1.250000 Total energy: -807.469716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.469716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.669716 (E_RNA) where: Base-Base interactions energy: -443.501 where: short stacking energy: -180.662 Base-Backbone interact. energy: 1.384 local terms energy: -228.553209 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -772.346448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.346448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.346448 (E_RNA) where: Base-Base interactions energy: -453.686 where: short stacking energy: -184.906 Base-Backbone interact. energy: -0.885 local terms energy: -182.775524 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -714.003735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.003735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203735 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.888 local terms energy: -197.318159 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1033.419271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.419271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.419271 (E_RNA) where: Base-Base interactions energy: -625.503 where: short stacking energy: -273.159 Base-Backbone interact. energy: 0.413 local terms energy: -273.328998 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -75.033 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1000.202600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.202600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.202600 (E_RNA) where: Base-Base interactions energy: -593.122 where: short stacking energy: -278.919 Base-Backbone interact. energy: -0.210 local terms energy: -271.870819 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -77.558 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -978.376378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.376378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.576378 (E_RNA) where: Base-Base interactions energy: -565.846 where: short stacking energy: -263.557 Base-Backbone interact. energy: -1.066 local terms energy: -274.664602 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -922.656389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.656389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.456389 (E_RNA) where: Base-Base interactions energy: -528.462 where: short stacking energy: -235.578 Base-Backbone interact. energy: 1.817 local terms energy: -262.811800 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -910.609001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.609001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.409001 (E_RNA) where: Base-Base interactions energy: -527.416 where: short stacking energy: -239.849 Base-Backbone interact. energy: -0.545 local terms energy: -249.448347 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -864.034695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.034695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.234695 (E_RNA) where: Base-Base interactions energy: -495.051 where: short stacking energy: -208.085 Base-Backbone interact. energy: 0.024 local terms energy: -232.207226 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -806.039602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.039602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.039602 (E_RNA) where: Base-Base interactions energy: -467.810 where: short stacking energy: -196.917 Base-Backbone interact. energy: -0.655 local terms energy: -202.574296 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -808.944886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.944886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.544886 (E_RNA) where: Base-Base interactions energy: -478.336 where: short stacking energy: -202.526 Base-Backbone interact. energy: 0.524 local terms energy: -199.732781 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -777.889496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.889496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.089496 (E_RNA) where: Base-Base interactions energy: -432.270 where: short stacking energy: -185.480 Base-Backbone interact. energy: -1.444 local terms energy: -207.375649 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -731.900526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.900526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500526 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -155.239 Base-Backbone interact. energy: 1.797 local terms energy: -200.045733 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1012.235213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.235213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.235213 (E_RNA) where: Base-Base interactions energy: -594.773 where: short stacking energy: -275.150 Base-Backbone interact. energy: -0.232 local terms energy: -282.230645 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -78.769 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1012.693629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.693629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.893629 (E_RNA) where: Base-Base interactions energy: -620.781 where: short stacking energy: -259.725 Base-Backbone interact. energy: -1.991 local terms energy: -253.121425 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -998.756194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.756194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.556194 (E_RNA) where: Base-Base interactions energy: -593.401 where: short stacking energy: -252.695 Base-Backbone interact. energy: -0.375 local terms energy: -271.780718 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -924.075132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.075132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.675132 (E_RNA) where: Base-Base interactions energy: -540.954 where: short stacking energy: -242.818 Base-Backbone interact. energy: -0.336 local terms energy: -251.384496 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -926.112907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.112907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.312907 (E_RNA) where: Base-Base interactions energy: -538.051 where: short stacking energy: -256.069 Base-Backbone interact. energy: -0.999 local terms energy: -250.263003 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -840.167979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.167979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.167979 (E_RNA) where: Base-Base interactions energy: -474.316 where: short stacking energy: -198.730 Base-Backbone interact. energy: 0.795 local terms energy: -231.647085 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -819.518095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.518095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.118095 (E_RNA) where: Base-Base interactions energy: -471.990 where: short stacking energy: -190.836 Base-Backbone interact. energy: -0.714 local terms energy: -215.414077 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: -131.400 (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: 238 Temperature: 1.250000 Total energy: -767.768645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.768645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.768645 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -175.009 Base-Backbone interact. energy: 2.968 local terms energy: -203.205617 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -731.783175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.783175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383175 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -166.179 Base-Backbone interact. energy: 1.752 local terms energy: -181.701768 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: -131.400 (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: 238 Temperature: 1.350000 Total energy: -778.058662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.058662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.858662 (E_RNA) where: Base-Base interactions energy: -451.096 where: short stacking energy: -175.621 Base-Backbone interact. energy: -2.002 local terms energy: -191.760997 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1019.739824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.739824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.939824 (E_RNA) where: Base-Base interactions energy: -599.132 where: short stacking energy: -267.290 Base-Backbone interact. energy: -0.944 local terms energy: -282.864156 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1014.614561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.614561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.814561 (E_RNA) where: Base-Base interactions energy: -605.699 where: short stacking energy: -261.980 Base-Backbone interact. energy: -2.099 local terms energy: -270.016162 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -73.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -991.076961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.076961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.876961 (E_RNA) where: Base-Base interactions energy: -578.701 where: short stacking energy: -260.086 Base-Backbone interact. energy: -0.847 local terms energy: -278.329121 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -78.035 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -927.243046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.243046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.243046 (E_RNA) where: Base-Base interactions energy: -540.110 where: short stacking energy: -244.191 Base-Backbone interact. energy: -0.383 local terms energy: -251.749750 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -66.935 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -918.060606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.060606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.060606 (E_RNA) where: Base-Base interactions energy: -528.330 where: short stacking energy: -225.397 Base-Backbone interact. energy: -1.330 local terms energy: -253.400527 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -863.777689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.777689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.777689 (E_RNA) where: Base-Base interactions energy: -493.118 where: short stacking energy: -203.666 Base-Backbone interact. energy: -0.461 local terms energy: -235.198688 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -847.218930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.218930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.018930 (E_RNA) where: Base-Base interactions energy: -502.310 where: short stacking energy: -196.127 Base-Backbone interact. energy: 1.307 local terms energy: -213.016604 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -786.619222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.619222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.419222 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -192.738 Base-Backbone interact. energy: -0.224 local terms energy: -211.188147 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -729.524348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.524348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.324348 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -170.561 Base-Backbone interact. energy: -1.303 local terms energy: -188.840558 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -769.847658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.847658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.647658 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -188.885 Base-Backbone interact. energy: 1.725 local terms energy: -195.201995 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1021.597468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.597468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.797468 (E_RNA) where: Base-Base interactions energy: -622.513 where: short stacking energy: -272.632 Base-Backbone interact. energy: -0.813 local terms energy: -261.471434 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1002.608876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.608876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.608876 (E_RNA) where: Base-Base interactions energy: -587.983 where: short stacking energy: -263.281 Base-Backbone interact. energy: -0.751 local terms energy: -278.874536 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -934.010455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.010455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.210455 (E_RNA) where: Base-Base interactions energy: -537.434 where: short stacking energy: -245.355 Base-Backbone interact. energy: -1.526 local terms energy: -258.250101 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -946.801540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.801540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.801540 (E_RNA) where: Base-Base interactions energy: -542.758 where: short stacking energy: -253.547 Base-Backbone interact. energy: -0.221 local terms energy: -268.822633 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -903.143097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.143097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.343097 (E_RNA) where: Base-Base interactions energy: -515.330 where: short stacking energy: -215.531 Base-Backbone interact. energy: 0.428 local terms energy: -251.441354 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -804.585552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.585552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.185552 (E_RNA) where: Base-Base interactions energy: -456.239 where: short stacking energy: -189.909 Base-Backbone interact. energy: 2.914 local terms energy: -228.859886 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -830.317473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.317473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.517473 (E_RNA) where: Base-Base interactions energy: -480.013 where: short stacking energy: -211.687 Base-Backbone interact. energy: -0.276 local terms energy: -213.228580 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -787.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.521750 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -180.062 Base-Backbone interact. energy: -2.138 local terms energy: -211.577142 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -780.232513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.232513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.032513 (E_RNA) where: Base-Base interactions energy: -447.144 where: short stacking energy: -180.729 Base-Backbone interact. energy: -0.505 local terms energy: -199.383456 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -743.035695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.035695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035695 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -164.069 Base-Backbone interact. energy: 2.259 local terms energy: -196.893744 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: -135.000 (S_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: -1024.869766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.869766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.069766 (E_RNA) where: Base-Base interactions energy: -616.170 where: short stacking energy: -267.244 Base-Backbone interact. energy: 0.844 local terms energy: -272.743355 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -986.342187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.342187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.342187 (E_RNA) where: Base-Base interactions energy: -588.814 where: short stacking energy: -270.957 Base-Backbone interact. energy: -0.379 local terms energy: -262.148801 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: -135.000 (S_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: 241 Temperature: 1.000000 Total energy: -974.285473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.285473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.285473 (E_RNA) where: Base-Base interactions energy: -571.005 where: short stacking energy: -276.400 Base-Backbone interact. energy: 0.820 local terms energy: -269.100231 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -75.010 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -949.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.763781 (E_RNA) where: Base-Base interactions energy: -548.090 where: short stacking energy: -272.180 Base-Backbone interact. energy: -0.749 local terms energy: -265.924029 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -907.528303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.528303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.728303 (E_RNA) where: Base-Base interactions energy: -521.755 where: short stacking energy: -212.177 Base-Backbone interact. energy: -1.018 local terms energy: -247.955757 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -846.353880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.353880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.553880 (E_RNA) where: Base-Base interactions energy: -494.568 where: short stacking energy: -212.248 Base-Backbone interact. energy: -1.283 local terms energy: -213.702544 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -814.871528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.871528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.071528 (E_RNA) where: Base-Base interactions energy: -470.256 where: short stacking energy: -213.855 Base-Backbone interact. energy: -2.547 local terms energy: -214.268240 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -806.742158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.742158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.742158 (E_RNA) where: Base-Base interactions energy: -455.488 where: short stacking energy: -189.774 Base-Backbone interact. energy: 1.023 local terms energy: -217.276430 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -756.063109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.063109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.063109 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -168.237 Base-Backbone interact. energy: 1.223 local terms energy: -203.783377 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -734.148910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.148910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.548910 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -172.061 Base-Backbone interact. energy: -1.150 local terms energy: -201.641820 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1033.318737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.318737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.318737 (E_RNA) where: Base-Base interactions energy: -618.323 where: short stacking energy: -268.712 Base-Backbone interact. energy: -0.575 local terms energy: -279.420865 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -974.907644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.907644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.907644 (E_RNA) where: Base-Base interactions energy: -564.089 where: short stacking energy: -253.666 Base-Backbone interact. energy: -0.215 local terms energy: -275.603920 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: -135.000 (S_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: 242 Temperature: 1.000000 Total energy: -960.997009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.997009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.197009 (E_RNA) where: Base-Base interactions energy: -552.586 where: short stacking energy: -248.773 Base-Backbone interact. energy: -0.550 local terms energy: -271.061229 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -971.090081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.090081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.090081 (E_RNA) where: Base-Base interactions energy: -571.449 where: short stacking energy: -268.282 Base-Backbone interact. energy: 1.490 local terms energy: -266.130789 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -81.866 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -891.136266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.136266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.936266 (E_RNA) where: Base-Base interactions energy: -517.847 where: short stacking energy: -203.807 Base-Backbone interact. energy: -0.625 local terms energy: -239.464629 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -855.728859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.728859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.328859 (E_RNA) where: Base-Base interactions energy: -496.524 where: short stacking energy: -212.355 Base-Backbone interact. energy: -0.363 local terms energy: -227.441329 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -795.216867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.216867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.216867 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -196.982 Base-Backbone interact. energy: 0.038 local terms energy: -229.494417 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: -126.000 (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: 242 Temperature: 1.250000 Total energy: -802.602560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.602560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.802560 (E_RNA) where: Base-Base interactions energy: -448.256 where: short stacking energy: -190.697 Base-Backbone interact. energy: -2.178 local terms energy: -215.368896 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -732.376766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.376766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576766 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -179.183 Base-Backbone interact. energy: 1.937 local terms energy: -199.912557 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -755.821128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.821128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.021128 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.046 local terms energy: -210.567605 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1035.820700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.820700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.820700 (E_RNA) where: Base-Base interactions energy: -636.468 where: short stacking energy: -254.737 Base-Backbone interact. energy: -1.730 local terms energy: -262.622058 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1003.064884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.064884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.064884 (E_RNA) where: Base-Base interactions energy: -579.965 where: short stacking energy: -277.836 Base-Backbone interact. energy: -0.846 local terms energy: -287.253977 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -84.905 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -961.329749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.329749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.929749 (E_RNA) where: Base-Base interactions energy: -571.753 where: short stacking energy: -263.350 Base-Backbone interact. energy: -0.699 local terms energy: -257.477436 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -944.938396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.938396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.538396 (E_RNA) where: Base-Base interactions energy: -547.527 where: short stacking energy: -228.047 Base-Backbone interact. energy: -2.036 local terms energy: -263.975982 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -894.248083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.248083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.248083 (E_RNA) where: Base-Base interactions energy: -512.226 where: short stacking energy: -225.751 Base-Backbone interact. energy: -2.471 local terms energy: -244.551333 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -837.983792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.983792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.783792 (E_RNA) where: Base-Base interactions energy: -468.191 where: short stacking energy: -188.686 Base-Backbone interact. energy: -1.394 local terms energy: -235.199349 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -819.567270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.567270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.767270 (E_RNA) where: Base-Base interactions energy: -443.899 where: short stacking energy: -197.349 Base-Backbone interact. energy: -0.465 local terms energy: -238.403977 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -795.119266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.119266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.919266 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.110 local terms energy: -223.508059 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -762.559910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.559910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.159910 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.051 local terms energy: -215.775352 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -754.188415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.188415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.988415 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.592 local terms energy: -185.306567 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1044.030618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.030618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.230618 (E_RNA) where: Base-Base interactions energy: -636.538 where: short stacking energy: -272.641 Base-Backbone interact. energy: -0.507 local terms energy: -270.185492 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -998.083268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.083268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.083268 (E_RNA) where: Base-Base interactions energy: -580.937 where: short stacking energy: -289.999 Base-Backbone interact. energy: 2.221 local terms energy: -284.366873 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -84.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -978.900244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.900244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.900244 (E_RNA) where: Base-Base interactions energy: -570.916 where: short stacking energy: -261.807 Base-Backbone interact. energy: 0.131 local terms energy: -273.115466 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: -135.000 (S_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: 244 Temperature: 1.050000 Total energy: -933.638778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.638778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.038778 (E_RNA) where: Base-Base interactions energy: -553.226 where: short stacking energy: -257.791 Base-Backbone interact. energy: -0.576 local terms energy: -250.236927 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -880.647571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.647571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.647571 (E_RNA) where: Base-Base interactions energy: -504.163 where: short stacking energy: -212.483 Base-Backbone interact. energy: -1.803 local terms energy: -239.681531 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -862.791488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.791488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.791488 (E_RNA) where: Base-Base interactions energy: -500.848 where: short stacking energy: -208.982 Base-Backbone interact. energy: -1.379 local terms energy: -225.564775 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -810.121641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.121641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.921641 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -194.203 Base-Backbone interact. energy: -1.407 local terms energy: -230.430332 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -807.273918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.273918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.073918 (E_RNA) where: Base-Base interactions energy: -466.715 where: short stacking energy: -204.656 Base-Backbone interact. energy: -1.180 local terms energy: -206.178344 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -748.117078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.117078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.917078 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.499 local terms energy: -206.202641 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -752.597214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.597214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.997214 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -183.571 Base-Backbone interact. energy: -1.096 local terms energy: -182.809137 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1042.260888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.260888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.260888 (E_RNA) where: Base-Base interactions energy: -624.573 where: short stacking energy: -267.321 Base-Backbone interact. energy: -1.674 local terms energy: -281.014042 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -986.661151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.661151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.861151 (E_RNA) where: Base-Base interactions energy: -578.138 where: short stacking energy: -275.394 Base-Backbone interact. energy: -1.094 local terms energy: -270.628875 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -81.110 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -967.678417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.678417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.678417 (E_RNA) where: Base-Base interactions energy: -547.088 where: short stacking energy: -252.168 Base-Backbone interact. energy: -1.191 local terms energy: -284.398899 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -76.734 Dist. restrs. and SS energy: -135.000 (S_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: 245 Temperature: 1.050000 Total energy: -938.123283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.123283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.923283 (E_RNA) where: Base-Base interactions energy: -549.582 where: short stacking energy: -254.489 Base-Backbone interact. energy: -0.214 local terms energy: -255.127667 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: -133.200 (S_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: 245 Temperature: 1.100000 Total energy: -889.436276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.436276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.236276 (E_RNA) where: Base-Base interactions energy: -505.032 where: short stacking energy: -226.942 Base-Backbone interact. energy: -1.160 local terms energy: -250.044803 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -856.237652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.237652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.237652 (E_RNA) where: Base-Base interactions energy: -490.084 where: short stacking energy: -205.500 Base-Backbone interact. energy: -1.159 local terms energy: -229.994659 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -809.504968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.504968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.504968 (E_RNA) where: Base-Base interactions energy: -475.285 where: short stacking energy: -190.549 Base-Backbone interact. energy: -0.899 local terms energy: -198.320622 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -793.981621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.981621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.381621 (E_RNA) where: Base-Base interactions energy: -444.887 where: short stacking energy: -194.632 Base-Backbone interact. energy: -2.128 local terms energy: -217.366656 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -750.313917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.313917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313917 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -181.551 Base-Backbone interact. energy: 0.309 local terms energy: -187.802116 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: -126.000 (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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -764.096800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.096800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.896800 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -191.867 Base-Backbone interact. energy: 0.518 local terms energy: -191.385690 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1018.654661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.654661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.654661 (E_RNA) where: Base-Base interactions energy: -611.300 where: short stacking energy: -302.515 Base-Backbone interact. energy: -0.106 local terms energy: -272.248312 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -85.524 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1017.712440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.712440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.712440 (E_RNA) where: Base-Base interactions energy: -621.848 where: short stacking energy: -249.382 Base-Backbone interact. energy: -1.353 local terms energy: -259.511076 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: -135.000 (S_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: 246 Temperature: 1.000000 Total energy: -976.749184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.749184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.949184 (E_RNA) where: Base-Base interactions energy: -554.359 where: short stacking energy: -264.082 Base-Backbone interact. energy: -1.183 local terms energy: -284.407506 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -949.934788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.934788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.134788 (E_RNA) where: Base-Base interactions energy: -553.299 where: short stacking energy: -262.441 Base-Backbone interact. energy: -0.548 local terms energy: -259.288536 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -85.214 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -913.027199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.027199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.227199 (E_RNA) where: Base-Base interactions energy: -519.928 where: short stacking energy: -254.130 Base-Backbone interact. energy: -1.044 local terms energy: -255.255582 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -81.193 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -858.513039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.513039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.513039 (E_RNA) where: Base-Base interactions energy: -493.251 where: short stacking energy: -200.202 Base-Backbone interact. energy: 1.214 local terms energy: -231.476221 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -809.910995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.910995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.710995 (E_RNA) where: Base-Base interactions energy: -461.154 where: short stacking energy: -185.759 Base-Backbone interact. energy: -1.106 local terms energy: -214.451337 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -762.944169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.944169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.944169 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.601 local terms energy: -207.593442 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -767.364258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.364258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.564258 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -185.542 Base-Backbone interact. energy: -0.569 local terms energy: -194.058670 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -719.719734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.719734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719734 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.446 local terms energy: -196.241522 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: -126.000 (S_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: 247 Temperature: 0.900000 Total energy: -1014.549907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.549907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.549907 (E_RNA) where: Base-Base interactions energy: -593.093 where: short stacking energy: -280.971 Base-Backbone interact. energy: -1.915 local terms energy: -284.542056 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -83.689 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1020.928299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.928299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.928299 (E_RNA) where: Base-Base interactions energy: -616.450 where: short stacking energy: -292.125 Base-Backbone interact. energy: -1.266 local terms energy: -268.212646 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -82.072 Dist. restrs. and SS energy: -135.000 (S_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: 247 Temperature: 1.000000 Total energy: -990.387568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.387568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.187568 (E_RNA) where: Base-Base interactions energy: -617.884 where: short stacking energy: -250.424 Base-Backbone interact. energy: -1.167 local terms energy: -238.136604 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -940.755459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.755459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.555459 (E_RNA) where: Base-Base interactions energy: -555.072 where: short stacking energy: -266.940 Base-Backbone interact. energy: -1.542 local terms energy: -250.941514 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: -133.200 (S_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: 247 Temperature: 1.100000 Total energy: -902.716246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.716246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.716246 (E_RNA) where: Base-Base interactions energy: -505.130 where: short stacking energy: -229.867 Base-Backbone interact. energy: -0.761 local terms energy: -261.825995 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -835.326407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.326407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.326407 (E_RNA) where: Base-Base interactions energy: -471.517 where: short stacking energy: -205.316 Base-Backbone interact. energy: -1.087 local terms energy: -227.722095 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -814.166389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.166389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.966389 (E_RNA) where: Base-Base interactions energy: -453.825 where: short stacking energy: -188.860 Base-Backbone interact. energy: -0.268 local terms energy: -226.872659 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -768.945024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.945024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.145024 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.995 local terms energy: -203.256396 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -766.900902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.900902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.100902 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -177.134 Base-Backbone interact. energy: -1.244 local terms energy: -187.282479 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -721.384272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.384272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.984272 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.299 local terms energy: -199.325386 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1007.795522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.795522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.995522 (E_RNA) where: Base-Base interactions energy: -575.959 where: short stacking energy: -266.505 Base-Backbone interact. energy: -2.129 local terms energy: -292.907567 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -986.496912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.496912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.696912 (E_RNA) where: Base-Base interactions energy: -563.141 where: short stacking energy: -261.562 Base-Backbone interact. energy: -2.303 local terms energy: -284.252652 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -79.119 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -965.538638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.538638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.738638 (E_RNA) where: Base-Base interactions energy: -569.854 where: short stacking energy: -249.411 Base-Backbone interact. energy: -2.756 local terms energy: -256.128368 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -941.440895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.440895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.440895 (E_RNA) where: Base-Base interactions energy: -541.102 where: short stacking energy: -254.323 Base-Backbone interact. energy: -0.731 local terms energy: -264.608581 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -924.462809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.462809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.462809 (E_RNA) where: Base-Base interactions energy: -536.047 where: short stacking energy: -234.342 Base-Backbone interact. energy: -0.513 local terms energy: -252.902742 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -835.199880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.199880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.999880 (E_RNA) where: Base-Base interactions energy: -488.595 where: short stacking energy: -197.007 Base-Backbone interact. energy: 1.308 local terms energy: -214.713022 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -800.552671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.552671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.152671 (E_RNA) where: Base-Base interactions energy: -458.778 where: short stacking energy: -197.874 Base-Backbone interact. energy: 0.304 local terms energy: -210.677781 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -777.931943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.931943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.131943 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -177.961 Base-Backbone interact. energy: 1.500 local terms energy: -198.099553 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -742.251325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.251325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.451325 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -180.852 Base-Backbone interact. energy: -0.980 local terms energy: -191.427601 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -762.865823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.865823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.465823 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.962 local terms energy: -199.843697 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1034.266789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.066789 (E_RNA) where: Base-Base interactions energy: -608.940 where: short stacking energy: -268.391 Base-Backbone interact. energy: -0.448 local terms energy: -291.678802 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: -133.200 (S_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: 249 Temperature: 0.950000 Total energy: -999.429746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.429746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.229746 (E_RNA) where: Base-Base interactions energy: -609.636 where: short stacking energy: -268.075 Base-Backbone interact. energy: -1.555 local terms energy: -255.038992 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -999.342946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.342946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.342946 (E_RNA) where: Base-Base interactions energy: -589.862 where: short stacking energy: -266.893 Base-Backbone interact. energy: -3.044 local terms energy: -271.437276 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -926.950640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.950640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.150640 (E_RNA) where: Base-Base interactions energy: -534.633 where: short stacking energy: -238.206 Base-Backbone interact. energy: -0.206 local terms energy: -255.312139 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -926.069755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.069755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.269755 (E_RNA) where: Base-Base interactions energy: -528.987 where: short stacking energy: -240.520 Base-Backbone interact. energy: -1.644 local terms energy: -258.638781 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -76.788 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -837.097349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.097349 (E_RNA) where: Base-Base interactions energy: -476.701 where: short stacking energy: -202.505 Base-Backbone interact. energy: -0.994 local terms energy: -224.401765 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -811.115593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.115593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.915593 (E_RNA) where: Base-Base interactions energy: -468.712 where: short stacking energy: -211.835 Base-Backbone interact. energy: 0.149 local terms energy: -209.351752 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -785.865102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.865102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.865102 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -182.180 Base-Backbone interact. energy: 1.546 local terms energy: -213.415594 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -790.163939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.163939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.163939 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -176.948 Base-Backbone interact. energy: -0.233 local terms energy: -218.953906 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -746.993758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.993758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.993758 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -169.208 Base-Backbone interact. energy: 0.847 local terms energy: -192.918860 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: -135.000 (S_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: 250 Temperature: 0.900000 Total energy: -1025.015020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.015020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.215020 (E_RNA) where: Base-Base interactions energy: -593.755 where: short stacking energy: -269.293 Base-Backbone interact. energy: -0.387 local terms energy: -294.073106 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -80.156 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1010.262764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.262764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.262764 (E_RNA) where: Base-Base interactions energy: -603.859 where: short stacking energy: -254.285 Base-Backbone interact. energy: -2.917 local terms energy: -268.486923 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1002.860132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.860132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.660132 (E_RNA) where: Base-Base interactions energy: -595.547 where: short stacking energy: -264.623 Base-Backbone interact. energy: 1.613 local terms energy: -275.725646 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -83.662 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -899.634502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.634502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.834502 (E_RNA) where: Base-Base interactions energy: -532.916 where: short stacking energy: -218.202 Base-Backbone interact. energy: 0.448 local terms energy: -230.366218 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -917.439381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.439381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.439381 (E_RNA) where: Base-Base interactions energy: -513.187 where: short stacking energy: -233.377 Base-Backbone interact. energy: -1.126 local terms energy: -268.126506 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -840.834424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.834424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.034424 (E_RNA) where: Base-Base interactions energy: -469.117 where: short stacking energy: -195.652 Base-Backbone interact. energy: 5.934 local terms energy: -240.851863 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -797.567904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.567904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.567904 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -183.758 Base-Backbone interact. energy: -1.046 local terms energy: -225.826865 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: -135.000 (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: 250 Temperature: 1.250000 Total energy: -804.773093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.773093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.573093 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -186.209 Base-Backbone interact. energy: 1.806 local terms energy: -222.659122 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -786.417711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.417711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.017711 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -186.058 Base-Backbone interact. energy: -0.356 local terms energy: -216.054182 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -750.165643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.165643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.765643 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -176.717 Base-Backbone interact. energy: -0.333 local terms energy: -209.325350 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: -122.400 (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/GU_Apt_G4-3f829d29_01 ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1039.922715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.922715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.122715 (E_RNA) where: Base-Base interactions energy: -603.145 where: short stacking energy: -288.374 Base-Backbone interact. energy: -1.731 local terms energy: -298.246581 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -79.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1007.770644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.770644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.970644 (E_RNA) where: Base-Base interactions energy: -604.014 where: short stacking energy: -278.399 Base-Backbone interact. energy: -0.224 local terms energy: -266.733004 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -78.738 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -998.121669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.121669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.121669 (E_RNA) where: Base-Base interactions energy: -600.912 where: short stacking energy: -250.274 Base-Backbone interact. energy: -1.205 local terms energy: -261.004023 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -917.172909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.172909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.372909 (E_RNA) where: Base-Base interactions energy: -533.628 where: short stacking energy: -224.916 Base-Backbone interact. energy: 1.126 local terms energy: -247.870773 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -912.510790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.510790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.710790 (E_RNA) where: Base-Base interactions energy: -522.568 where: short stacking energy: -223.933 Base-Backbone interact. energy: -1.843 local terms energy: -251.300062 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -842.029069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.029069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.229069 (E_RNA) where: Base-Base interactions energy: -469.756 where: short stacking energy: -197.018 Base-Backbone interact. energy: -0.691 local terms energy: -234.782698 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -786.837106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.837106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.637106 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -189.860 Base-Backbone interact. energy: 0.303 local terms energy: -220.677009 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -798.589263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.589263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.589263 (E_RNA) where: Base-Base interactions energy: -453.837 where: short stacking energy: -194.353 Base-Backbone interact. energy: -0.921 local terms energy: -208.830712 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -779.698528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.698528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.498528 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -181.390 Base-Backbone interact. energy: -1.378 local terms energy: -206.063143 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -778.460843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.460843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.660843 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -186.138 Base-Backbone interact. energy: -1.448 local terms energy: -195.566259 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1039.747507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.747507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.947507 (E_RNA) where: Base-Base interactions energy: -611.890 where: short stacking energy: -270.289 Base-Backbone interact. energy: -0.745 local terms energy: -290.312140 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -79.064 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -983.142368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.142368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.142369 (E_RNA) where: Base-Base interactions energy: -569.703 where: short stacking energy: -259.666 Base-Backbone interact. energy: -0.161 local terms energy: -278.278081 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -74.718 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -990.276236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.276236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.076236 (E_RNA) where: Base-Base interactions energy: -592.640 where: short stacking energy: -260.607 Base-Backbone interact. energy: -2.777 local terms energy: -261.658900 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -914.748065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.748065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.948065 (E_RNA) where: Base-Base interactions energy: -526.533 where: short stacking energy: -226.093 Base-Backbone interact. energy: -0.384 local terms energy: -251.030617 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -888.391483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.391483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.591483 (E_RNA) where: Base-Base interactions energy: -521.087 where: short stacking energy: -220.491 Base-Backbone interact. energy: -1.104 local terms energy: -238.400000 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -878.820718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.820718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.620718 (E_RNA) where: Base-Base interactions energy: -510.405 where: short stacking energy: -235.111 Base-Backbone interact. energy: 2.745 local terms energy: -237.960846 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -823.854128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.854128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.854128 (E_RNA) where: Base-Base interactions energy: -479.614 where: short stacking energy: -198.678 Base-Backbone interact. energy: -2.427 local terms energy: -206.812622 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -756.565335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.565335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.565335 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.454 local terms energy: -200.159847 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -785.948900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.948900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.948900 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -175.166 Base-Backbone interact. energy: 0.384 local terms energy: -216.501976 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -767.543502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.543502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.543502 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -190.703 Base-Backbone interact. energy: 1.074 local terms energy: -198.252412 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: -135.000 (S_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: 253 Temperature: 0.900000 Total energy: -1034.918894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.918894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.918894 (E_RNA) where: Base-Base interactions energy: -614.685 where: short stacking energy: -278.908 Base-Backbone interact. energy: -2.153 local terms energy: -283.080854 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1022.573856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.573856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.373856 (E_RNA) where: Base-Base interactions energy: -634.298 where: short stacking energy: -259.123 Base-Backbone interact. energy: -0.980 local terms energy: -254.095722 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -980.882779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.882779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.682779 (E_RNA) where: Base-Base interactions energy: -575.466 where: short stacking energy: -267.659 Base-Backbone interact. energy: 1.796 local terms energy: -274.012657 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -929.091069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.091069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.091069 (E_RNA) where: Base-Base interactions energy: -541.474 where: short stacking energy: -235.713 Base-Backbone interact. energy: -0.467 local terms energy: -252.149423 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -64.857 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -904.730228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.730228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.730228 (E_RNA) where: Base-Base interactions energy: -529.488 where: short stacking energy: -237.853 Base-Backbone interact. energy: 2.480 local terms energy: -242.722022 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -843.910088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.910088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.910088 (E_RNA) where: Base-Base interactions energy: -471.324 where: short stacking energy: -198.676 Base-Backbone interact. energy: -0.312 local terms energy: -237.274470 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -832.514434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.514434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.714434 (E_RNA) where: Base-Base interactions energy: -471.348 where: short stacking energy: -200.129 Base-Backbone interact. energy: -1.005 local terms energy: -223.361623 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -802.061534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.061534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.261534 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.671 local terms energy: -218.605885 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -760.840156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.840156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.040156 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.823 local terms energy: -187.861131 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -756.303180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.303180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.503180 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.823 local terms energy: -207.179829 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1029.815117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.815117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.015117 (E_RNA) where: Base-Base interactions energy: -603.832 where: short stacking energy: -280.383 Base-Backbone interact. energy: -2.110 local terms energy: -287.073174 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1008.148781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.148781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.348781 (E_RNA) where: Base-Base interactions energy: -602.785 where: short stacking energy: -257.429 Base-Backbone interact. energy: -1.057 local terms energy: -267.506993 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -964.874391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.874391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.874391 (E_RNA) where: Base-Base interactions energy: -552.997 where: short stacking energy: -248.869 Base-Backbone interact. energy: -0.442 local terms energy: -276.435666 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -69.220 Dist. restrs. and SS energy: -135.000 (S_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: 254 Temperature: 1.050000 Total energy: -936.741755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.741755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.941755 (E_RNA) where: Base-Base interactions energy: -538.629 where: short stacking energy: -249.868 Base-Backbone interact. energy: -0.123 local terms energy: -261.189589 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -77.041 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -884.786003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.786003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.786003 (E_RNA) where: Base-Base interactions energy: -505.102 where: short stacking energy: -219.831 Base-Backbone interact. energy: -0.145 local terms energy: -244.538966 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -863.930558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.930558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.930558 (E_RNA) where: Base-Base interactions energy: -496.107 where: short stacking energy: -208.742 Base-Backbone interact. energy: -0.921 local terms energy: -231.903260 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -815.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.062715 (E_RNA) where: Base-Base interactions energy: -450.576 where: short stacking energy: -202.563 Base-Backbone interact. energy: -0.718 local terms energy: -228.768561 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -802.133240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.133240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.333240 (E_RNA) where: Base-Base interactions energy: -455.772 where: short stacking energy: -184.576 Base-Backbone interact. energy: -0.515 local terms energy: -209.046701 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -759.455879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.455879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.655879 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -177.106 Base-Backbone interact. energy: -1.218 local terms energy: -181.556038 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -748.260314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.260314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260314 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -164.029 Base-Backbone interact. energy: 0.167 local terms energy: -192.020204 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: -135.000 (S_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: 255 Temperature: 0.900000 Total energy: -1033.427878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.427878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.427878 (E_RNA) where: Base-Base interactions energy: -606.402 where: short stacking energy: -279.983 Base-Backbone interact. energy: -1.377 local terms energy: -290.648363 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -63.297 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -85.340 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1007.816076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.816076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.016076 (E_RNA) where: Base-Base interactions energy: -614.047 where: short stacking energy: -257.162 Base-Backbone interact. energy: -1.573 local terms energy: -255.396498 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -933.083058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.083058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.883058 (E_RNA) where: Base-Base interactions energy: -535.560 where: short stacking energy: -232.381 Base-Backbone interact. energy: -1.046 local terms energy: -263.277513 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -914.089853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.089853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.089853 (E_RNA) where: Base-Base interactions energy: -531.272 where: short stacking energy: -236.103 Base-Backbone interact. energy: -0.074 local terms energy: -247.743508 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -888.354640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.354640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.154640 (E_RNA) where: Base-Base interactions energy: -507.515 where: short stacking energy: -224.614 Base-Backbone interact. energy: -1.043 local terms energy: -246.596666 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -835.175137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.175137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.175137 (E_RNA) where: Base-Base interactions energy: -461.073 where: short stacking energy: -198.019 Base-Backbone interact. energy: -0.151 local terms energy: -238.950979 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -821.914153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.914153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.914153 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -194.917 Base-Backbone interact. energy: -0.826 local terms energy: -210.704224 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: -135.000 (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: 255 Temperature: 1.250000 Total energy: -795.150198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.150198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.350198 (E_RNA) where: Base-Base interactions energy: -448.801 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.615 local terms energy: -208.933778 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: -136.800 (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: 255 Temperature: 1.300000 Total energy: -775.464359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.464359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.464359 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.958 local terms energy: -204.355087 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -730.071422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.071422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071422 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.054 local terms energy: -189.402264 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: -135.000 (S_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: 256 Temperature: 0.900000 Total energy: -1044.983888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.983888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.183888 (E_RNA) where: Base-Base interactions energy: -616.940 where: short stacking energy: -279.528 Base-Backbone interact. energy: -2.105 local terms energy: -289.139042 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -83.200 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1005.734063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.734063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.734063 (E_RNA) where: Base-Base interactions energy: -605.385 where: short stacking energy: -262.072 Base-Backbone interact. energy: -2.426 local terms energy: -262.922820 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -947.840839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.840839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.040839 (E_RNA) where: Base-Base interactions energy: -539.022 where: short stacking energy: -249.884 Base-Backbone interact. energy: -0.950 local terms energy: -271.069221 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -940.403421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.403421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.603421 (E_RNA) where: Base-Base interactions energy: -544.954 where: short stacking energy: -250.265 Base-Backbone interact. energy: -1.574 local terms energy: -257.075535 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -894.483174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.483174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.283174 (E_RNA) where: Base-Base interactions energy: -506.428 where: short stacking energy: -219.545 Base-Backbone interact. energy: -0.889 local terms energy: -253.965237 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -851.814531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.814531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.814531 (E_RNA) where: Base-Base interactions energy: -474.382 where: short stacking energy: -196.660 Base-Backbone interact. energy: 1.369 local terms energy: -243.801425 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -814.420512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.420512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.620512 (E_RNA) where: Base-Base interactions energy: -464.584 where: short stacking energy: -180.240 Base-Backbone interact. energy: -2.341 local terms energy: -210.695844 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -804.605400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.605400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.005400 (E_RNA) where: Base-Base interactions energy: -460.119 where: short stacking energy: -197.104 Base-Backbone interact. energy: -0.036 local terms energy: -214.850291 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -778.371164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.371164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.171164 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -180.549 Base-Backbone interact. energy: -1.733 local terms energy: -202.980042 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -764.492352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.492352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.292352 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -178.546 Base-Backbone interact. energy: -0.378 local terms energy: -196.459535 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1039.902376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.902376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.902376 (E_RNA) where: Base-Base interactions energy: -607.240 where: short stacking energy: -287.145 Base-Backbone interact. energy: -1.530 local terms energy: -296.131627 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1020.350836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.350836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.350836 (E_RNA) where: Base-Base interactions energy: -598.259 where: short stacking energy: -250.548 Base-Backbone interact. energy: -4.462 local terms energy: -282.629118 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -955.540430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.540430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.340430 (E_RNA) where: Base-Base interactions energy: -560.129 where: short stacking energy: -260.296 Base-Backbone interact. energy: -0.685 local terms energy: -261.525923 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -902.381354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.381354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.381354 (E_RNA) where: Base-Base interactions energy: -516.661 where: short stacking energy: -230.539 Base-Backbone interact. energy: -0.854 local terms energy: -249.866047 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -902.729168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.729168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.729168 (E_RNA) where: Base-Base interactions energy: -523.082 where: short stacking energy: -231.137 Base-Backbone interact. energy: -0.622 local terms energy: -244.025071 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -851.408323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.408323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.808323 (E_RNA) where: Base-Base interactions energy: -478.163 where: short stacking energy: -204.806 Base-Backbone interact. energy: -0.697 local terms energy: -242.948226 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -807.619691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.619691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.619691 (E_RNA) where: Base-Base interactions energy: -452.870 where: short stacking energy: -198.170 Base-Backbone interact. energy: -0.813 local terms energy: -218.936174 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -789.027600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.027600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.827600 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -185.309 Base-Backbone interact. energy: -0.748 local terms energy: -210.377958 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -777.140017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.140017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340017 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -175.729 Base-Backbone interact. energy: -1.886 local terms energy: -199.044784 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -750.123621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.123621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.923621 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.484 local terms energy: -193.314012 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1017.024323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.024323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.624323 (E_RNA) where: Base-Base interactions energy: -613.914 where: short stacking energy: -249.808 Base-Backbone interact. energy: -2.745 local terms energy: -268.965399 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1015.288109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.288109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.488109 (E_RNA) where: Base-Base interactions energy: -598.625 where: short stacking energy: -275.773 Base-Backbone interact. energy: -1.279 local terms energy: -278.584627 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -958.721253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.721253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.721253 (E_RNA) where: Base-Base interactions energy: -552.991 where: short stacking energy: -254.119 Base-Backbone interact. energy: -0.524 local terms energy: -270.206654 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -913.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.836869 (E_RNA) where: Base-Base interactions energy: -520.140 where: short stacking energy: -222.026 Base-Backbone interact. energy: -1.088 local terms energy: -258.608660 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -923.256493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.256493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.456493 (E_RNA) where: Base-Base interactions energy: -540.099 where: short stacking energy: -245.015 Base-Backbone interact. energy: -0.548 local terms energy: -245.809686 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -816.979405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.979405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.979405 (E_RNA) where: Base-Base interactions energy: -471.985 where: short stacking energy: -198.122 Base-Backbone interact. energy: 0.113 local terms energy: -210.107304 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -824.403729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.403729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.403729 (E_RNA) where: Base-Base interactions energy: -468.470 where: short stacking energy: -197.423 Base-Backbone interact. energy: -0.379 local terms energy: -220.554227 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -762.821889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.821889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.021889 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.743 local terms energy: -195.742379 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -763.910451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.910451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.510451 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -174.969 Base-Backbone interact. energy: -1.918 local terms energy: -198.714423 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -753.095178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.095178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.895178 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -163.471 Base-Backbone interact. energy: -1.156 local terms energy: -187.869594 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1017.589556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.589556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.389556 (E_RNA) where: Base-Base interactions energy: -606.923 where: short stacking energy: -263.996 Base-Backbone interact. energy: -2.643 local terms energy: -274.823801 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -70.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1022.658296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.658296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.858296 (E_RNA) where: Base-Base interactions energy: -598.800 where: short stacking energy: -281.271 Base-Backbone interact. energy: -0.740 local terms energy: -286.317558 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -980.735815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.735815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.735815 (E_RNA) where: Base-Base interactions energy: -575.421 where: short stacking energy: -264.015 Base-Backbone interact. energy: 1.233 local terms energy: -271.547715 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -71.793 Dist. restrs. and SS energy: -135.000 (S_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: -916.328803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.328803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.528803 (E_RNA) where: Base-Base interactions energy: -520.301 where: short stacking energy: -237.387 Base-Backbone interact. energy: -0.927 local terms energy: -258.300407 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -905.010520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.010520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.010520 (E_RNA) where: Base-Base interactions energy: -525.723 where: short stacking energy: -232.746 Base-Backbone interact. energy: -0.163 local terms energy: -244.123875 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: -135.000 (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: 259 Temperature: 1.150000 Total energy: -850.488078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.488078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.488078 (E_RNA) where: Base-Base interactions energy: -484.189 where: short stacking energy: -202.253 Base-Backbone interact. energy: -0.431 local terms energy: -230.868255 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -815.658301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.658301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.658301 (E_RNA) where: Base-Base interactions energy: -454.532 where: short stacking energy: -202.738 Base-Backbone interact. energy: -0.258 local terms energy: -225.867602 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -786.681384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.681384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.481384 (E_RNA) where: Base-Base interactions energy: -459.892 where: short stacking energy: -184.406 Base-Backbone interact. energy: -1.395 local terms energy: -192.194416 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -747.074954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.074954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.074954 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.821 local terms energy: -202.788157 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -732.861889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.861889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661889 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.562 local terms energy: -190.580322 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1024.468501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.468501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.668501 (E_RNA) where: Base-Base interactions energy: -598.630 where: short stacking energy: -273.548 Base-Backbone interact. energy: -1.188 local terms energy: -287.851011 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -82.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1024.182000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.182000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.182000 (E_RNA) where: Base-Base interactions energy: -626.786 where: short stacking energy: -253.095 Base-Backbone interact. energy: -2.218 local terms energy: -260.177684 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -968.586753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.586753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.786753 (E_RNA) where: Base-Base interactions energy: -554.841 where: short stacking energy: -261.359 Base-Backbone interact. energy: 0.852 local terms energy: -277.797066 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -70.220 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -912.026973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.026973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.426973 (E_RNA) where: Base-Base interactions energy: -531.149 where: short stacking energy: -239.448 Base-Backbone interact. energy: -1.172 local terms energy: -250.105974 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -877.231919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.231919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.431919 (E_RNA) where: Base-Base interactions energy: -501.320 where: short stacking energy: -222.857 Base-Backbone interact. energy: -0.188 local terms energy: -238.924372 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -853.523908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.523908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.723908 (E_RNA) where: Base-Base interactions energy: -491.422 where: short stacking energy: -209.380 Base-Backbone interact. energy: -0.352 local terms energy: -224.950022 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -58.931 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -805.968074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.968074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.768074 (E_RNA) where: Base-Base interactions energy: -460.629 where: short stacking energy: -204.044 Base-Backbone interact. energy: -0.376 local terms energy: -211.762765 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -791.549492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.549492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.749492 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -185.463 Base-Backbone interact. energy: 1.789 local terms energy: -215.818453 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -780.036710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.036710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.036710 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -169.295 Base-Backbone interact. energy: 1.892 local terms energy: -212.751342 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -753.868778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.868778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.668778 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.077 local terms energy: -198.090030 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1024.412323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.412323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.212323 (E_RNA) where: Base-Base interactions energy: -587.928 where: short stacking energy: -272.055 Base-Backbone interact. energy: -1.535 local terms energy: -301.749612 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -65.344 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -80.741 Dist. restrs. and SS energy: -133.200 (S_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: -1012.788403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.788403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.988403 (E_RNA) where: Base-Base interactions energy: -602.342 where: short stacking energy: -236.216 Base-Backbone interact. energy: -0.945 local terms energy: -272.701322 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -985.008512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.008512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.208512 (E_RNA) where: Base-Base interactions energy: -565.530 where: short stacking energy: -252.012 Base-Backbone interact. energy: -0.162 local terms energy: -282.516352 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -928.702936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.702936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.702936 (E_RNA) where: Base-Base interactions energy: -541.457 where: short stacking energy: -246.703 Base-Backbone interact. energy: 1.342 local terms energy: -253.587325 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -898.533454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.533454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.133454 (E_RNA) where: Base-Base interactions energy: -516.772 where: short stacking energy: -232.008 Base-Backbone interact. energy: 0.630 local terms energy: -250.991594 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -836.721777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.721777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.921777 (E_RNA) where: Base-Base interactions energy: -482.206 where: short stacking energy: -205.669 Base-Backbone interact. energy: 1.516 local terms energy: -219.232471 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -809.282332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.282332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.282332 (E_RNA) where: Base-Base interactions energy: -458.031 where: short stacking energy: -186.401 Base-Backbone interact. energy: -1.080 local terms energy: -215.171340 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -791.900488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.900488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.900488 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -182.234 Base-Backbone interact. energy: -0.959 local terms energy: -227.472485 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -788.731721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.731721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.731721 (E_RNA) where: Base-Base interactions energy: -457.241 where: short stacking energy: -192.909 Base-Backbone interact. energy: 1.643 local terms energy: -198.134117 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -746.535143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.535143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.535143 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.746 local terms energy: -183.210330 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1008.804845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.804845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.604845 (E_RNA) where: Base-Base interactions energy: -588.438 where: short stacking energy: -273.145 Base-Backbone interact. energy: -1.088 local terms energy: -286.078761 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: -133.200 (S_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: -999.484637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.484637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.284637 (E_RNA) where: Base-Base interactions energy: -604.303 where: short stacking energy: -255.953 Base-Backbone interact. energy: -2.202 local terms energy: -259.780255 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -963.042433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.042433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.242433 (E_RNA) where: Base-Base interactions energy: -553.342 where: short stacking energy: -258.075 Base-Backbone interact. energy: -1.084 local terms energy: -271.815887 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -75.975 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -923.247482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.247482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.447482 (E_RNA) where: Base-Base interactions energy: -540.940 where: short stacking energy: -247.870 Base-Backbone interact. energy: -0.927 local terms energy: -244.580339 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -880.105145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.105145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.305145 (E_RNA) where: Base-Base interactions energy: -491.957 where: short stacking energy: -205.862 Base-Backbone interact. energy: -0.410 local terms energy: -250.938314 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -845.369534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.369534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.169534 (E_RNA) where: Base-Base interactions energy: -478.034 where: short stacking energy: -196.513 Base-Backbone interact. energy: -1.044 local terms energy: -233.091218 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -803.598778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.598778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.798778 (E_RNA) where: Base-Base interactions energy: -455.304 where: short stacking energy: -186.241 Base-Backbone interact. energy: 0.022 local terms energy: -211.516501 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -798.548397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.548397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.348397 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.993 local terms energy: -213.307955 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -774.423206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.423206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.623206 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -193.066 Base-Backbone interact. energy: -0.659 local terms energy: -187.240877 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -745.623024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.623024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.423024 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -180.709 Base-Backbone interact. energy: -2.049 local terms energy: -175.880364 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1013.014944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.014944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.214944 (E_RNA) where: Base-Base interactions energy: -581.177 where: short stacking energy: -261.206 Base-Backbone interact. energy: -0.710 local terms energy: -294.328734 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -77.222 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1015.523273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.523273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.723273 (E_RNA) where: Base-Base interactions energy: -616.241 where: short stacking energy: -264.205 Base-Backbone interact. energy: -1.613 local terms energy: -260.868985 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -69.319 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -957.805803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.805803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.605803 (E_RNA) where: Base-Base interactions energy: -553.530 where: short stacking energy: -263.520 Base-Backbone interact. energy: -0.200 local terms energy: -270.875875 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -923.746280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.746280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.746280 (E_RNA) where: Base-Base interactions energy: -535.437 where: short stacking energy: -243.409 Base-Backbone interact. energy: 1.312 local terms energy: -254.621694 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -65.787 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -914.798689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.798689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.398689 (E_RNA) where: Base-Base interactions energy: -537.071 where: short stacking energy: -251.768 Base-Backbone interact. energy: 2.243 local terms energy: -248.569762 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -825.015336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.015336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.415336 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -198.464 Base-Backbone interact. energy: 1.388 local terms energy: -225.922639 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -832.549534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.549534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.549534 (E_RNA) where: Base-Base interactions energy: -479.065 where: short stacking energy: -197.831 Base-Backbone interact. energy: -1.338 local terms energy: -217.145893 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: -135.000 (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: 263 Temperature: 1.250000 Total energy: -802.772844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.772844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.972844 (E_RNA) where: Base-Base interactions energy: -457.246 where: short stacking energy: -191.178 Base-Backbone interact. energy: -1.980 local terms energy: -206.747470 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -777.545434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.545434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.145434 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -169.764 Base-Backbone interact. energy: -1.273 local terms energy: -214.455077 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -744.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.807459 (E_RNA) where: Base-Base interactions energy: -414.630 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.674 local terms energy: -195.503556 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1021.396989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.396989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.396989 (E_RNA) where: Base-Base interactions energy: -603.880 where: short stacking energy: -255.476 Base-Backbone interact. energy: -1.638 local terms energy: -280.879873 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1008.150682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.150682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.350682 (E_RNA) where: Base-Base interactions energy: -579.119 where: short stacking energy: -263.882 Base-Backbone interact. energy: 1.870 local terms energy: -294.101229 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -80.910 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -978.667949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.667949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.667949 (E_RNA) where: Base-Base interactions energy: -569.896 where: short stacking energy: -260.814 Base-Backbone interact. energy: 1.246 local terms energy: -275.018712 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -934.969342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.969342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.769342 (E_RNA) where: Base-Base interactions energy: -536.650 where: short stacking energy: -246.466 Base-Backbone interact. energy: -0.888 local terms energy: -264.231357 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: -133.200 (S_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: 264 Temperature: 1.100000 Total energy: -884.555348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.555348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.555348 (E_RNA) where: Base-Base interactions energy: -498.022 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.071 local terms energy: -251.462240 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -826.201412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.201412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.401412 (E_RNA) where: Base-Base interactions energy: -462.832 where: short stacking energy: -202.163 Base-Backbone interact. energy: -0.127 local terms energy: -226.442501 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -824.729919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.729919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.329919 (E_RNA) where: Base-Base interactions energy: -486.528 where: short stacking energy: -198.239 Base-Backbone interact. energy: -0.937 local terms energy: -205.864931 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -781.995893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.995893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.795893 (E_RNA) where: Base-Base interactions energy: -448.171 where: short stacking energy: -194.479 Base-Backbone interact. energy: -0.728 local terms energy: -199.896856 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -774.900211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.900211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.500211 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.669 local terms energy: -205.972211 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -745.062773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.062773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262773 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.209 local terms energy: -183.976889 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1018.997014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.997014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.197014 (E_RNA) where: Base-Base interactions energy: -602.928 where: short stacking energy: -252.626 Base-Backbone interact. energy: -1.408 local terms energy: -277.860663 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1030.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.197543 (E_RNA) where: Base-Base interactions energy: -608.160 where: short stacking energy: -279.983 Base-Backbone interact. energy: -0.716 local terms energy: -288.321773 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -81.735 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -964.428227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.428227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.628227 (E_RNA) where: Base-Base interactions energy: -561.927 where: short stacking energy: -264.368 Base-Backbone interact. energy: -0.907 local terms energy: -264.793870 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -935.635200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.635200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.835200 (E_RNA) where: Base-Base interactions energy: -541.680 where: short stacking energy: -247.407 Base-Backbone interact. energy: -0.033 local terms energy: -257.122865 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -891.291380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.291380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.091380 (E_RNA) where: Base-Base interactions energy: -518.545 where: short stacking energy: -230.140 Base-Backbone interact. energy: -1.327 local terms energy: -238.219819 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -61.708 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -846.887413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.887413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.687413 (E_RNA) where: Base-Base interactions energy: -470.590 where: short stacking energy: -214.413 Base-Backbone interact. energy: 1.454 local terms energy: -244.550633 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -814.155354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.155354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.355354 (E_RNA) where: Base-Base interactions energy: -451.341 where: short stacking energy: -187.101 Base-Backbone interact. energy: -0.524 local terms energy: -225.490883 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -791.621903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.621903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.621903 (E_RNA) where: Base-Base interactions energy: -455.333 where: short stacking energy: -186.727 Base-Backbone interact. energy: -1.363 local terms energy: -199.925599 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -773.189147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.189147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.989147 (E_RNA) where: Base-Base interactions energy: -450.140 where: short stacking energy: -187.481 Base-Backbone interact. energy: 0.080 local terms energy: -189.928923 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -744.784874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.784874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584874 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -170.811 Base-Backbone interact. energy: -1.016 local terms energy: -186.800425 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1035.755136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.755136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.755136 (E_RNA) where: Base-Base interactions energy: -613.155 where: short stacking energy: -286.617 Base-Backbone interact. energy: 0.118 local terms energy: -287.717979 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -87.299 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1008.889060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.889060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.889060 (E_RNA) where: Base-Base interactions energy: -600.643 where: short stacking energy: -252.130 Base-Backbone interact. energy: -1.064 local terms energy: -272.181673 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -965.823785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.823785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.823785 (E_RNA) where: Base-Base interactions energy: -547.257 where: short stacking energy: -258.782 Base-Backbone interact. energy: -0.029 local terms energy: -283.536966 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -76.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -936.452102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.452102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.652102 (E_RNA) where: Base-Base interactions energy: -538.672 where: short stacking energy: -243.766 Base-Backbone interact. energy: -0.486 local terms energy: -260.495033 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -914.365424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.365424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.565424 (E_RNA) where: Base-Base interactions energy: -514.344 where: short stacking energy: -241.216 Base-Backbone interact. energy: -0.876 local terms energy: -262.344458 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -822.176307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.176307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.176307 (E_RNA) where: Base-Base interactions energy: -455.000 where: short stacking energy: -190.368 Base-Backbone interact. energy: -0.783 local terms energy: -231.393245 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -810.282899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.282899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.082899 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -202.965 Base-Backbone interact. energy: -1.197 local terms energy: -225.782648 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -786.968685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.968685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.968685 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -180.287 Base-Backbone interact. energy: -0.344 local terms energy: -212.459274 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -766.530313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.530313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.130313 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -191.984 Base-Backbone interact. energy: 1.504 local terms energy: -183.569847 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -748.675877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.675877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.675877 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -180.037 Base-Backbone interact. energy: -1.706 local terms energy: -191.560825 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1025.854198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.854198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.854198 (E_RNA) where: Base-Base interactions energy: -590.904 where: short stacking energy: -280.831 Base-Backbone interact. energy: -0.227 local terms energy: -299.723056 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -88.147 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1005.797442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.797442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.797442 (E_RNA) where: Base-Base interactions energy: -600.213 where: short stacking energy: -246.982 Base-Backbone interact. energy: -1.058 local terms energy: -269.526937 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -975.842627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.842627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.642627 (E_RNA) where: Base-Base interactions energy: -567.884 where: short stacking energy: -268.276 Base-Backbone interact. energy: -1.458 local terms energy: -273.300945 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -917.505721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.505721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.505721 (E_RNA) where: Base-Base interactions energy: -524.584 where: short stacking energy: -228.031 Base-Backbone interact. energy: -0.309 local terms energy: -257.612585 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -891.701267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.701267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.701267 (E_RNA) where: Base-Base interactions energy: -513.636 where: short stacking energy: -222.092 Base-Backbone interact. energy: -0.435 local terms energy: -242.630265 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: -135.000 (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: 267 Temperature: 1.150000 Total energy: -851.453632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.453632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.253632 (E_RNA) where: Base-Base interactions energy: -494.252 where: short stacking energy: -210.677 Base-Backbone interact. energy: -0.443 local terms energy: -223.558776 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -803.472066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.472066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.672066 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -181.033 Base-Backbone interact. energy: -0.925 local terms energy: -222.981515 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -817.702322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.702322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.502322 (E_RNA) where: Base-Base interactions energy: -475.865 where: short stacking energy: -192.030 Base-Backbone interact. energy: 0.450 local terms energy: -209.087427 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -802.580484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.580484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.180484 (E_RNA) where: Base-Base interactions energy: -453.117 where: short stacking energy: -195.361 Base-Backbone interact. energy: -0.086 local terms energy: -217.977544 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -763.024928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.024928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.024928 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -175.636 Base-Backbone interact. energy: -1.205 local terms energy: -200.761835 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1019.775431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.775431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.775431 (E_RNA) where: Base-Base interactions energy: -602.717 where: short stacking energy: -277.766 Base-Backbone interact. energy: -0.817 local terms energy: -281.241725 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1010.170708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.170708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.970708 (E_RNA) where: Base-Base interactions energy: -600.553 where: short stacking energy: -250.491 Base-Backbone interact. energy: -2.499 local terms energy: -273.918104 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -946.657496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.657496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.857496 (E_RNA) where: Base-Base interactions energy: -538.534 where: short stacking energy: -247.817 Base-Backbone interact. energy: -1.693 local terms energy: -269.631214 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -68.776 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -948.375392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.375392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.575392 (E_RNA) where: Base-Base interactions energy: -542.000 where: short stacking energy: -250.255 Base-Backbone interact. energy: 0.366 local terms energy: -269.941634 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -73.230 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -903.773483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.773483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.373483 (E_RNA) where: Base-Base interactions energy: -504.025 where: short stacking energy: -240.583 Base-Backbone interact. energy: 0.807 local terms energy: -269.155489 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -842.037914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.037914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.037914 (E_RNA) where: Base-Base interactions energy: -472.386 where: short stacking energy: -206.013 Base-Backbone interact. energy: -0.425 local terms energy: -234.227539 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -827.515252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.515252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.715252 (E_RNA) where: Base-Base interactions energy: -469.134 where: short stacking energy: -206.055 Base-Backbone interact. energy: -1.635 local terms energy: -219.946202 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -793.831704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.831704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.831704 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -182.345 Base-Backbone interact. energy: 2.510 local terms energy: -217.283406 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -804.559311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.559311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.359311 (E_RNA) where: Base-Base interactions energy: -453.826 where: short stacking energy: -201.154 Base-Backbone interact. energy: -0.623 local terms energy: -216.909871 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -738.037299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.037299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.637299 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -160.597 Base-Backbone interact. energy: -1.168 local terms energy: -195.134908 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1018.989354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.989354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.789354 (E_RNA) where: Base-Base interactions energy: -606.740 where: short stacking energy: -287.020 Base-Backbone interact. energy: -0.822 local terms energy: -278.227309 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -84.154 Dist. restrs. and SS energy: -133.200 (S_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: 269 Temperature: 0.950000 Total energy: -987.704295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.704295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.904295 (E_RNA) where: Base-Base interactions energy: -587.365 where: short stacking energy: -245.752 Base-Backbone interact. energy: -2.306 local terms energy: -261.232891 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -937.455189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.455189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.455189 (E_RNA) where: Base-Base interactions energy: -543.387 where: short stacking energy: -256.493 Base-Backbone interact. energy: -1.118 local terms energy: -257.950489 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -70.812 Dist. restrs. and SS energy: -135.000 (S_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: 269 Temperature: 1.050000 Total energy: -940.429302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.429302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.629302 (E_RNA) where: Base-Base interactions energy: -546.307 where: short stacking energy: -245.087 Base-Backbone interact. energy: -0.452 local terms energy: -256.870813 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -928.714748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.714748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.514748 (E_RNA) where: Base-Base interactions energy: -537.024 where: short stacking energy: -247.945 Base-Backbone interact. energy: -0.224 local terms energy: -258.266521 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -865.462696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.462696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.262696 (E_RNA) where: Base-Base interactions energy: -488.673 where: short stacking energy: -224.602 Base-Backbone interact. energy: -1.324 local terms energy: -242.265631 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -809.302583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.302583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.302583 (E_RNA) where: Base-Base interactions energy: -461.872 where: short stacking energy: -177.678 Base-Backbone interact. energy: -1.516 local terms energy: -210.915259 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -813.422477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.422477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.422477 (E_RNA) where: Base-Base interactions energy: -446.435 where: short stacking energy: -189.044 Base-Backbone interact. energy: -1.329 local terms energy: -230.658617 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -762.438415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.438415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.638415 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -178.488 Base-Backbone interact. energy: 0.072 local terms energy: -194.976934 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -726.103388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.103388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.903388 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.361 local terms energy: -176.350534 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1019.282018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.282018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.282018 (E_RNA) where: Base-Base interactions energy: -607.934 where: short stacking energy: -268.113 Base-Backbone interact. energy: -0.411 local terms energy: -275.936739 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -76.729 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -976.442455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.442455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.642455 (E_RNA) where: Base-Base interactions energy: -589.978 where: short stacking energy: -258.874 Base-Backbone interact. energy: -3.778 local terms energy: -245.886173 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -958.044492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.044492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.244492 (E_RNA) where: Base-Base interactions energy: -548.653 where: short stacking energy: -231.805 Base-Backbone interact. energy: -0.339 local terms energy: -272.252401 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -946.413751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.413751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.413751 (E_RNA) where: Base-Base interactions energy: -537.980 where: short stacking energy: -248.546 Base-Backbone interact. energy: -1.654 local terms energy: -271.779877 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -72.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -899.131332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.131332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.731332 (E_RNA) where: Base-Base interactions energy: -515.161 where: short stacking energy: -224.918 Base-Backbone interact. energy: 0.192 local terms energy: -252.762099 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -835.278925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.278925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.878925 (E_RNA) where: Base-Base interactions energy: -480.277 where: short stacking energy: -223.278 Base-Backbone interact. energy: -0.649 local terms energy: -222.952210 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -812.347679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.347679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.547679 (E_RNA) where: Base-Base interactions energy: -460.751 where: short stacking energy: -196.224 Base-Backbone interact. energy: -0.561 local terms energy: -214.234860 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -809.549621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.549621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.749621 (E_RNA) where: Base-Base interactions energy: -453.201 where: short stacking energy: -195.215 Base-Backbone interact. energy: -0.157 local terms energy: -219.392146 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -760.407477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.407477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.207477 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -164.096 Base-Backbone interact. energy: 2.505 local terms energy: -203.908552 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -742.891518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.891518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691518 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.988 local terms energy: -199.963263 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1020.353580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.353580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.553580 (E_RNA) where: Base-Base interactions energy: -605.662 where: short stacking energy: -285.228 Base-Backbone interact. energy: -0.609 local terms energy: -277.282549 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -83.511 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -978.526423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.526423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.726423 (E_RNA) where: Base-Base interactions energy: -574.976 where: short stacking energy: -266.189 Base-Backbone interact. energy: -1.213 local terms energy: -265.537370 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -73.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -960.356450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.356450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.356450 (E_RNA) where: Base-Base interactions energy: -570.204 where: short stacking energy: -243.780 Base-Backbone interact. energy: -2.057 local terms energy: -253.095318 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: -135.000 (S_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: 271 Temperature: 1.050000 Total energy: -919.494761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.494761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.694761 (E_RNA) where: Base-Base interactions energy: -545.997 where: short stacking energy: -260.711 Base-Backbone interact. energy: -0.241 local terms energy: -236.456824 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: -136.800 (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: 271 Temperature: 1.100000 Total energy: -933.202624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.202624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.402624 (E_RNA) where: Base-Base interactions energy: -538.986 where: short stacking energy: -248.697 Base-Backbone interact. energy: -1.405 local terms energy: -256.011354 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -69.778 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -830.113333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.113333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.913333 (E_RNA) where: Base-Base interactions energy: -475.237 where: short stacking energy: -210.473 Base-Backbone interact. energy: -0.270 local terms energy: -221.405996 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -813.549165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.549165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.749165 (E_RNA) where: Base-Base interactions energy: -457.088 where: short stacking energy: -183.629 Base-Backbone interact. energy: 2.011 local terms energy: -221.672636 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -809.729220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.729220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.729220 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -188.926 Base-Backbone interact. energy: -0.421 local terms energy: -229.231531 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -781.123189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.123189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.123189 (E_RNA) where: Base-Base interactions energy: -453.275 where: short stacking energy: -201.349 Base-Backbone interact. energy: -1.471 local terms energy: -200.377981 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -743.907860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.907860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.907860 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -174.354 Base-Backbone interact. energy: 0.818 local terms energy: -193.308971 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1021.026636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.026636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.026636 (E_RNA) where: Base-Base interactions energy: -598.116 where: short stacking energy: -281.697 Base-Backbone interact. energy: 1.844 local terms energy: -289.755133 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -82.823 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -982.386371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.386371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.386371 (E_RNA) where: Base-Base interactions energy: -574.292 where: short stacking energy: -271.031 Base-Backbone interact. energy: -0.974 local terms energy: -272.119781 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: -135.000 (S_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: -982.931183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.931183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.131183 (E_RNA) where: Base-Base interactions energy: -592.152 where: short stacking energy: -242.759 Base-Backbone interact. energy: -0.799 local terms energy: -253.180536 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -933.014601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.014601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.814601 (E_RNA) where: Base-Base interactions energy: -535.510 where: short stacking energy: -230.766 Base-Backbone interact. energy: -0.386 local terms energy: -263.918216 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -933.328095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.328095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.928095 (E_RNA) where: Base-Base interactions energy: -543.919 where: short stacking energy: -247.822 Base-Backbone interact. energy: 0.526 local terms energy: -258.535366 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -848.197908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.197908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.797908 (E_RNA) where: Base-Base interactions energy: -478.961 where: short stacking energy: -214.356 Base-Backbone interact. energy: -0.754 local terms energy: -237.082483 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -856.567042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.567042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.767042 (E_RNA) where: Base-Base interactions energy: -479.364 where: short stacking energy: -220.451 Base-Backbone interact. energy: -1.118 local terms energy: -239.284872 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -56.428 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -798.789483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.789483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.789483 (E_RNA) where: Base-Base interactions energy: -445.721 where: short stacking energy: -189.571 Base-Backbone interact. energy: -2.259 local terms energy: -215.809000 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -775.923321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.923321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.323321 (E_RNA) where: Base-Base interactions energy: -448.539 where: short stacking energy: -184.779 Base-Backbone interact. energy: -0.469 local terms energy: -197.315963 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -745.061205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.061205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261205 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -165.729 Base-Backbone interact. energy: 0.353 local terms energy: -205.273276 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1007.865908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.865908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.065908 (E_RNA) where: Base-Base interactions energy: -577.712 where: short stacking energy: -262.928 Base-Backbone interact. energy: 2.320 local terms energy: -295.674110 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -81.784 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1004.256531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.256531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.856531 (E_RNA) where: Base-Base interactions energy: -574.434 where: short stacking energy: -270.088 Base-Backbone interact. energy: -2.292 local terms energy: -296.130032 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -82.931 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -954.082652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.082652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.282652 (E_RNA) where: Base-Base interactions energy: -559.404 where: short stacking energy: -226.738 Base-Backbone interact. energy: -2.157 local terms energy: -255.721784 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -920.069079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.069079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.869079 (E_RNA) where: Base-Base interactions energy: -543.910 where: short stacking energy: -245.298 Base-Backbone interact. energy: -1.394 local terms energy: -241.565229 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -909.093936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.093936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.693936 (E_RNA) where: Base-Base interactions energy: -517.529 where: short stacking energy: -227.312 Base-Backbone interact. energy: -0.018 local terms energy: -260.147111 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -844.952149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.952149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.152149 (E_RNA) where: Base-Base interactions energy: -476.926 where: short stacking energy: -211.897 Base-Backbone interact. energy: 1.798 local terms energy: -233.024467 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -832.456165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.456165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.456165 (E_RNA) where: Base-Base interactions energy: -457.414 where: short stacking energy: -194.434 Base-Backbone interact. energy: -0.205 local terms energy: -239.837085 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -788.574139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.574139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.574139 (E_RNA) where: Base-Base interactions energy: -458.268 where: short stacking energy: -188.120 Base-Backbone interact. energy: 0.574 local terms energy: -195.880170 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -783.181546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.181546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.981546 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.598 local terms energy: -209.905244 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -729.650835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.650835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850835 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -156.730 Base-Backbone interact. energy: -2.222 local terms energy: -213.870879 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1022.446831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.446831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.646831 (E_RNA) where: Base-Base interactions energy: -595.983 where: short stacking energy: -273.204 Base-Backbone interact. energy: -0.636 local terms energy: -289.028054 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -62.382 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -78.268 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1002.861918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.861918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.861918 (E_RNA) where: Base-Base interactions energy: -577.113 where: short stacking energy: -281.826 Base-Backbone interact. energy: 0.363 local terms energy: -291.111433 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: -135.000 (S_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: 274 Temperature: 1.000000 Total energy: -965.690450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.690450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.890450 (E_RNA) where: Base-Base interactions energy: -565.252 where: short stacking energy: -240.011 Base-Backbone interact. energy: -0.895 local terms energy: -262.742770 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -941.356046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.356046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.556046 (E_RNA) where: Base-Base interactions energy: -546.502 where: short stacking energy: -249.494 Base-Backbone interact. energy: -0.010 local terms energy: -258.043514 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -867.793844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.793844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.793844 (E_RNA) where: Base-Base interactions energy: -495.806 where: short stacking energy: -204.184 Base-Backbone interact. energy: -0.182 local terms energy: -236.805926 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -882.332679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.332679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.332679 (E_RNA) where: Base-Base interactions energy: -489.377 where: short stacking energy: -215.694 Base-Backbone interact. energy: -0.483 local terms energy: -257.472773 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -822.772354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.772354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.772354 (E_RNA) where: Base-Base interactions energy: -456.373 where: short stacking energy: -192.098 Base-Backbone interact. energy: -0.765 local terms energy: -230.634597 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -785.598392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.598392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.798392 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -180.918 Base-Backbone interact. energy: -0.985 local terms energy: -205.932424 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -785.020579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.020579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.620579 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -197.409 Base-Backbone interact. energy: 1.558 local terms energy: -227.617436 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -700.775931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.775931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775931 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.106 local terms energy: -180.282228 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1020.101019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.101019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.301019 (E_RNA) where: Base-Base interactions energy: -606.086 where: short stacking energy: -282.642 Base-Backbone interact. energy: 2.189 local terms energy: -279.403955 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -77.435 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1000.562412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.562412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.762412 (E_RNA) where: Base-Base interactions energy: -574.330 where: short stacking energy: -266.054 Base-Backbone interact. energy: -1.404 local terms energy: -288.027785 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -77.811 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -984.621223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.621223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.621223 (E_RNA) where: Base-Base interactions energy: -574.098 where: short stacking energy: -237.520 Base-Backbone interact. energy: 3.208 local terms energy: -278.730687 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -941.655731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.655731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.855731 (E_RNA) where: Base-Base interactions energy: -546.771 where: short stacking energy: -247.642 Base-Backbone interact. energy: -0.779 local terms energy: -257.305950 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -867.908633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.908633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.108633 (E_RNA) where: Base-Base interactions energy: -506.196 where: short stacking energy: -213.259 Base-Backbone interact. energy: -0.532 local terms energy: -224.380946 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -848.082459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.082459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.082459 (E_RNA) where: Base-Base interactions energy: -478.041 where: short stacking energy: -211.665 Base-Backbone interact. energy: -0.088 local terms energy: -234.953574 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -857.630770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.630770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.430770 (E_RNA) where: Base-Base interactions energy: -477.811 where: short stacking energy: -208.700 Base-Backbone interact. energy: -0.366 local terms energy: -246.253851 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -812.189941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.189941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.589941 (E_RNA) where: Base-Base interactions energy: -460.303 where: short stacking energy: -191.602 Base-Backbone interact. energy: -0.607 local terms energy: -221.679969 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -777.152411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.152411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.352411 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -177.026 Base-Backbone interact. energy: 3.356 local terms energy: -199.158058 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -717.100393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.100393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700393 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.894 local terms energy: -192.793787 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1027.445279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.445279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.645279 (E_RNA) where: Base-Base interactions energy: -604.870 where: short stacking energy: -292.151 Base-Backbone interact. energy: -1.740 local terms energy: -284.034797 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -80.806 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1002.390567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.390567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.590567 (E_RNA) where: Base-Base interactions energy: -582.869 where: short stacking energy: -275.493 Base-Backbone interact. energy: -0.854 local terms energy: -281.867927 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -78.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -963.015859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.015859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.215859 (E_RNA) where: Base-Base interactions energy: -578.620 where: short stacking energy: -249.884 Base-Backbone interact. energy: -1.251 local terms energy: -246.345228 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -944.472025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.472025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.072025 (E_RNA) where: Base-Base interactions energy: -549.869 where: short stacking energy: -255.246 Base-Backbone interact. energy: 1.522 local terms energy: -264.725681 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -80.059 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -888.462305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.462305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.662305 (E_RNA) where: Base-Base interactions energy: -534.367 where: short stacking energy: -220.482 Base-Backbone interact. energy: -1.404 local terms energy: -215.891269 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -833.462579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.462579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.862579 (E_RNA) where: Base-Base interactions energy: -478.403 where: short stacking energy: -217.090 Base-Backbone interact. energy: -0.073 local terms energy: -225.387297 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -851.663360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.663360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.463360 (E_RNA) where: Base-Base interactions energy: -488.072 where: short stacking energy: -223.264 Base-Backbone interact. energy: -0.470 local terms energy: -229.920859 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -819.399483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.399483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.599483 (E_RNA) where: Base-Base interactions energy: -459.306 where: short stacking energy: -200.246 Base-Backbone interact. energy: -0.966 local terms energy: -222.327708 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: -136.800 (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: 276 Temperature: 1.300000 Total energy: -739.297183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.297183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.897183 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -188.523 Base-Backbone interact. energy: 0.125 local terms energy: -208.946624 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -760.747860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.747860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.947860 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.705 local terms energy: -197.403911 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1035.474992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.474992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.474992 (E_RNA) where: Base-Base interactions energy: -600.676 where: short stacking energy: -282.061 Base-Backbone interact. energy: -1.254 local terms energy: -298.545405 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1020.242232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.242232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.442232 (E_RNA) where: Base-Base interactions energy: -601.751 where: short stacking energy: -278.572 Base-Backbone interact. energy: -0.495 local terms energy: -281.196746 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -985.973101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.973101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.973101 (E_RNA) where: Base-Base interactions energy: -588.811 where: short stacking energy: -229.843 Base-Backbone interact. energy: 2.011 local terms energy: -264.172692 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: -135.000 (S_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: 277 Temperature: 1.050000 Total energy: -923.423166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.423166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.623166 (E_RNA) where: Base-Base interactions energy: -547.348 where: short stacking energy: -240.512 Base-Backbone interact. energy: 1.371 local terms energy: -240.646082 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -893.127896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.127896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.127896 (E_RNA) where: Base-Base interactions energy: -519.126 where: short stacking energy: -231.957 Base-Backbone interact. energy: -1.249 local terms energy: -237.753706 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -886.924007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.924007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.124007 (E_RNA) where: Base-Base interactions energy: -509.405 where: short stacking energy: -234.090 Base-Backbone interact. energy: -1.255 local terms energy: -239.464003 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -831.194797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.194797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.994797 (E_RNA) where: Base-Base interactions energy: -459.895 where: short stacking energy: -191.401 Base-Backbone interact. energy: -0.692 local terms energy: -237.407875 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -779.679918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.679918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.879918 (E_RNA) where: Base-Base interactions energy: -445.908 where: short stacking energy: -191.472 Base-Backbone interact. energy: -1.031 local terms energy: -204.941343 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -786.832230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.832230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.432230 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -192.020 Base-Backbone interact. energy: 5.346 local terms energy: -225.460974 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -755.601443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.601443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.401443 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -163.658 Base-Backbone interact. energy: -1.510 local terms energy: -192.202145 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1040.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.423605 (E_RNA) where: Base-Base interactions energy: -599.068 where: short stacking energy: -282.889 Base-Backbone interact. energy: -0.823 local terms energy: -303.532609 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -81.786 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1009.528941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.528941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.728941 (E_RNA) where: Base-Base interactions energy: -592.000 where: short stacking energy: -296.834 Base-Backbone interact. energy: 0.204 local terms energy: -280.932373 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -87.121 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -953.885634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.885634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.085634 (E_RNA) where: Base-Base interactions energy: -547.185 where: short stacking energy: -245.003 Base-Backbone interact. energy: -1.497 local terms energy: -268.402990 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -944.100765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.100765 (E_RNA) where: Base-Base interactions energy: -554.212 where: short stacking energy: -225.475 Base-Backbone interact. energy: -0.673 local terms energy: -254.215265 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -882.871274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.871274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.471274 (E_RNA) where: Base-Base interactions energy: -518.700 where: short stacking energy: -230.357 Base-Backbone interact. energy: -0.805 local terms energy: -231.966540 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -861.266237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.266237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.066237 (E_RNA) where: Base-Base interactions energy: -500.515 where: short stacking energy: -204.069 Base-Backbone interact. energy: -0.471 local terms energy: -227.080872 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -823.845120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.845120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.645120 (E_RNA) where: Base-Base interactions energy: -467.433 where: short stacking energy: -198.678 Base-Backbone interact. energy: -1.106 local terms energy: -222.105986 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -763.025433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.025433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.025433 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -174.765 Base-Backbone interact. energy: 1.164 local terms energy: -212.145685 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -784.523619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.523619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.723619 (E_RNA) where: Base-Base interactions energy: -452.260 where: short stacking energy: -187.094 Base-Backbone interact. energy: 1.305 local terms energy: -205.769134 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -743.099071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.099071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899071 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -181.180 Base-Backbone interact. energy: -0.727 local terms energy: -178.663060 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1027.962040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.962040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.162040 (E_RNA) where: Base-Base interactions energy: -611.042 where: short stacking energy: -277.339 Base-Backbone interact. energy: -0.647 local terms energy: -279.473211 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -83.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -963.037946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.037946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.237946 (E_RNA) where: Base-Base interactions energy: -547.162 where: short stacking energy: -244.456 Base-Backbone interact. energy: -0.607 local terms energy: -278.468848 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -969.861212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.861212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.061212 (E_RNA) where: Base-Base interactions energy: -552.900 where: short stacking energy: -254.635 Base-Backbone interact. energy: -0.265 local terms energy: -279.896291 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -956.945389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.945389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.145389 (E_RNA) where: Base-Base interactions energy: -586.287 where: short stacking energy: -236.638 Base-Backbone interact. energy: -1.885 local terms energy: -231.973164 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: -136.800 (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: 279 Temperature: 1.100000 Total energy: -896.883242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.883242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.083242 (E_RNA) where: Base-Base interactions energy: -509.908 where: short stacking energy: -229.011 Base-Backbone interact. energy: -1.218 local terms energy: -248.957403 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -830.615953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.615953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.615953 (E_RNA) where: Base-Base interactions energy: -473.890 where: short stacking energy: -202.637 Base-Backbone interact. energy: -0.001 local terms energy: -221.724662 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -861.002290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.002290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.202290 (E_RNA) where: Base-Base interactions energy: -509.825 where: short stacking energy: -222.667 Base-Backbone interact. energy: 2.155 local terms energy: -216.531981 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -789.835158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.835158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.435158 (E_RNA) where: Base-Base interactions energy: -456.928 where: short stacking energy: -183.843 Base-Backbone interact. energy: -0.237 local terms energy: -201.269968 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -759.289650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.289650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.289650 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -177.353 Base-Backbone interact. energy: -1.202 local terms energy: -187.026408 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -748.904548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.904548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.704548 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -179.870 Base-Backbone interact. energy: -0.899 local terms energy: -185.940248 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -966.694821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.694821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.894821 (E_RNA) where: Base-Base interactions energy: -549.930 where: short stacking energy: -250.063 Base-Backbone interact. energy: -0.787 local terms energy: -279.177755 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1015.785181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.785181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.785181 (E_RNA) where: Base-Base interactions energy: -593.963 where: short stacking energy: -271.385 Base-Backbone interact. energy: 0.518 local terms energy: -287.340252 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -78.572 Dist. restrs. and SS energy: -135.000 (S_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: 280 Temperature: 1.000000 Total energy: -966.254952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.254952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.454952 (E_RNA) where: Base-Base interactions energy: -562.739 where: short stacking energy: -279.852 Base-Backbone interact. energy: -0.349 local terms energy: -266.366406 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -79.312 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -919.105282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.105282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.905282 (E_RNA) where: Base-Base interactions energy: -559.026 where: short stacking energy: -243.237 Base-Backbone interact. energy: -1.273 local terms energy: -225.606204 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -884.956598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.956598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.556598 (E_RNA) where: Base-Base interactions energy: -490.201 where: short stacking energy: -225.132 Base-Backbone interact. energy: -0.439 local terms energy: -262.917131 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -851.665917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.665917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.665917 (E_RNA) where: Base-Base interactions energy: -481.604 where: short stacking energy: -217.894 Base-Backbone interact. energy: 0.657 local terms energy: -235.718417 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -799.243295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.243295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.043295 (E_RNA) where: Base-Base interactions energy: -450.530 where: short stacking energy: -188.926 Base-Backbone interact. energy: -0.783 local terms energy: -214.729683 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -790.999425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.999425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.199425 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -186.359 Base-Backbone interact. energy: -1.620 local terms energy: -211.873185 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -773.202481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.202481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.602481 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -179.483 Base-Backbone interact. energy: 0.060 local terms energy: -202.666607 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -734.711231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.711231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711231 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.349 local terms energy: -169.795612 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: -135.000 (S_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: -989.472048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.472048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.672048 (E_RNA) where: Base-Base interactions energy: -572.192 where: short stacking energy: -271.716 Base-Backbone interact. energy: -1.238 local terms energy: -279.241667 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1005.470766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.470766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.470766 (E_RNA) where: Base-Base interactions energy: -583.446 where: short stacking energy: -266.668 Base-Backbone interact. energy: -0.735 local terms energy: -286.289967 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -82.404 Dist. restrs. and SS energy: -135.000 (S_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: 281 Temperature: 1.000000 Total energy: -977.664938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.664938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.864938 (E_RNA) where: Base-Base interactions energy: -560.625 where: short stacking energy: -262.852 Base-Backbone interact. energy: -0.138 local terms energy: -280.101508 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -77.993 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -946.323134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.323134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.323134 (E_RNA) where: Base-Base interactions energy: -543.983 where: short stacking energy: -227.162 Base-Backbone interact. energy: -0.818 local terms energy: -266.522288 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -874.271670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.271670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.071670 (E_RNA) where: Base-Base interactions energy: -491.603 where: short stacking energy: -231.495 Base-Backbone interact. energy: -0.236 local terms energy: -249.232810 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -857.001287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.001287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.001287 (E_RNA) where: Base-Base interactions energy: -481.544 where: short stacking energy: -213.074 Base-Backbone interact. energy: -0.798 local terms energy: -239.658419 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -841.065874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.065874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.065874 (E_RNA) where: Base-Base interactions energy: -489.737 where: short stacking energy: -223.320 Base-Backbone interact. energy: -0.748 local terms energy: -215.580619 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -825.568265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.568265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.768265 (E_RNA) where: Base-Base interactions energy: -470.642 where: short stacking energy: -195.313 Base-Backbone interact. energy: -0.237 local terms energy: -217.889291 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -786.490231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.490231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.490231 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -181.691 Base-Backbone interact. energy: -0.029 local terms energy: -211.843897 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -747.764491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.764491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.564491 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -174.544 Base-Backbone interact. energy: -2.493 local terms energy: -187.305349 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1046.901005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.901005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.101005 (E_RNA) where: Base-Base interactions energy: -605.415 where: short stacking energy: -279.959 Base-Backbone interact. energy: -0.079 local terms energy: -304.607878 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -89.114 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -980.061346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.061346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.061346 (E_RNA) where: Base-Base interactions energy: -562.159 where: short stacking energy: -246.485 Base-Backbone interact. energy: 0.272 local terms energy: -283.174338 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: -135.000 (S_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: 282 Temperature: 1.000000 Total energy: -973.825694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.825694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.025694 (E_RNA) where: Base-Base interactions energy: -585.890 where: short stacking energy: -250.776 Base-Backbone interact. energy: -1.680 local terms energy: -249.455626 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -979.154157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.154157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.154157 (E_RNA) where: Base-Base interactions energy: -579.104 where: short stacking energy: -257.802 Base-Backbone interact. energy: -0.644 local terms energy: -264.405853 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -71.735 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -875.341247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.341247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.941247 (E_RNA) where: Base-Base interactions energy: -488.031 where: short stacking energy: -219.607 Base-Backbone interact. energy: -1.419 local terms energy: -254.491917 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -864.709441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.709441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.509441 (E_RNA) where: Base-Base interactions energy: -490.448 where: short stacking energy: -218.440 Base-Backbone interact. energy: 2.478 local terms energy: -243.539728 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -822.922703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.922703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.922703 (E_RNA) where: Base-Base interactions energy: -471.564 where: short stacking energy: -202.255 Base-Backbone interact. energy: -1.354 local terms energy: -215.003984 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -795.204604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.204604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.604604 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -192.874 Base-Backbone interact. energy: -1.049 local terms energy: -217.508363 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -787.521566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.521566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.521566 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -175.063 Base-Backbone interact. energy: -1.336 local terms energy: -208.166065 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -707.070929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.070929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.470929 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.337 local terms energy: -180.554046 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1051.676086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.676086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.876086 (E_RNA) where: Base-Base interactions energy: -620.810 where: short stacking energy: -296.842 Base-Backbone interact. energy: 0.231 local terms energy: -294.297444 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -982.222073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.222073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.222073 (E_RNA) where: Base-Base interactions energy: -571.943 where: short stacking energy: -273.115 Base-Backbone interact. energy: -0.470 local terms energy: -274.809867 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: -135.000 (S_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: 283 Temperature: 1.000000 Total energy: -992.828614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.828614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.828614 (E_RNA) where: Base-Base interactions energy: -591.839 where: short stacking energy: -240.145 Base-Backbone interact. energy: -2.885 local terms energy: -263.105021 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: -135.000 (S_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: 283 Temperature: 1.050000 Total energy: -943.308625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.308625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.508625 (E_RNA) where: Base-Base interactions energy: -529.013 where: short stacking energy: -228.566 Base-Backbone interact. energy: -1.268 local terms energy: -276.227303 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: -136.800 (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: 283 Temperature: 1.100000 Total energy: -904.304730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.304730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.504730 (E_RNA) where: Base-Base interactions energy: -520.880 where: short stacking energy: -243.169 Base-Backbone interact. energy: -2.060 local terms energy: -244.564385 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -71.625 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -841.754920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.754920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.754920 (E_RNA) where: Base-Base interactions energy: -490.827 where: short stacking energy: -216.806 Base-Backbone interact. energy: 1.397 local terms energy: -217.324573 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -806.443434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.443434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.643434 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.292 local terms energy: -252.177875 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -818.702622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.702622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.902622 (E_RNA) where: Base-Base interactions energy: -457.061 where: short stacking energy: -184.004 Base-Backbone interact. energy: -0.674 local terms energy: -224.167087 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -784.251500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.251500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.451500 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -183.545 Base-Backbone interact. energy: 3.050 local terms energy: -201.539969 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -734.606322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.606322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.606322 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -167.589 Base-Backbone interact. energy: -1.858 local terms energy: -193.238355 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: -126.000 (S_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: 284 Temperature: 0.900000 Total energy: -1043.039683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.039683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.039683 (E_RNA) where: Base-Base interactions energy: -620.488 where: short stacking energy: -281.892 Base-Backbone interact. energy: -1.480 local terms energy: -286.071558 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -85.572 Dist. restrs. and SS energy: -135.000 (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: 284 Temperature: 0.950000 Total energy: -979.354678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.354678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.554678 (E_RNA) where: Base-Base interactions energy: -562.066 where: short stacking energy: -271.296 Base-Backbone interact. energy: -0.260 local terms energy: -280.229253 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -77.931 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -958.765403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.765403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.565403 (E_RNA) where: Base-Base interactions energy: -576.546 where: short stacking energy: -248.198 Base-Backbone interact. energy: 0.964 local terms energy: -249.984021 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -955.181483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.181483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.181483 (E_RNA) where: Base-Base interactions energy: -552.017 where: short stacking energy: -252.936 Base-Backbone interact. energy: -0.334 local terms energy: -267.830200 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -73.013 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -904.049148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.049148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.649148 (E_RNA) where: Base-Base interactions energy: -534.792 where: short stacking energy: -234.704 Base-Backbone interact. energy: 0.362 local terms energy: -238.219104 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -847.594352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.594352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.794352 (E_RNA) where: Base-Base interactions energy: -484.379 where: short stacking energy: -214.026 Base-Backbone interact. energy: -0.716 local terms energy: -225.699881 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -849.321625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.321625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.321625 (E_RNA) where: Base-Base interactions energy: -478.463 where: short stacking energy: -191.999 Base-Backbone interact. energy: 0.912 local terms energy: -236.770787 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -786.429710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.429710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.629710 (E_RNA) where: Base-Base interactions energy: -449.844 where: short stacking energy: -181.521 Base-Backbone interact. energy: -0.447 local terms energy: -199.338505 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: -136.800 (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: 284 Temperature: 1.300000 Total energy: -741.241249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.241249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641249 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -180.166 Base-Backbone interact. energy: 1.715 local terms energy: -189.127060 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -758.370275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.370275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.370275 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -175.106 Base-Backbone interact. energy: -1.380 local terms energy: -201.344339 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: -135.000 (S_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: 285 Temperature: 0.900000 Total energy: -1041.593321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.593321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.793321 (E_RNA) where: Base-Base interactions energy: -607.064 where: short stacking energy: -283.067 Base-Backbone interact. energy: -1.343 local terms energy: -296.386516 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -85.668 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -960.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.286909 (E_RNA) where: Base-Base interactions energy: -540.419 where: short stacking energy: -249.406 Base-Backbone interact. energy: -2.786 local terms energy: -280.082049 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -957.964745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.964745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.164745 (E_RNA) where: Base-Base interactions energy: -568.983 where: short stacking energy: -225.488 Base-Backbone interact. energy: -2.198 local terms energy: -249.983674 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -949.082996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.082996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.482996 (E_RNA) where: Base-Base interactions energy: -569.178 where: short stacking energy: -262.297 Base-Backbone interact. energy: -0.302 local terms energy: -250.002902 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -890.418499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.418499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.618499 (E_RNA) where: Base-Base interactions energy: -505.403 where: short stacking energy: -228.681 Base-Backbone interact. energy: -1.722 local terms energy: -246.493934 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -870.079210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.079210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.279210 (E_RNA) where: Base-Base interactions energy: -501.882 where: short stacking energy: -215.295 Base-Backbone interact. energy: 0.093 local terms energy: -231.490873 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -826.381349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.381349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.581349 (E_RNA) where: Base-Base interactions energy: -452.304 where: short stacking energy: -191.539 Base-Backbone interact. energy: -1.583 local terms energy: -235.694569 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -777.938811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.938811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.938811 (E_RNA) where: Base-Base interactions energy: -460.601 where: short stacking energy: -198.521 Base-Backbone interact. energy: -0.401 local terms energy: -181.937273 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -776.681894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.681894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.681894 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -166.910 Base-Backbone interact. energy: 0.495 local terms energy: -210.893431 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -760.010375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.010375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.210375 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -186.288 Base-Backbone interact. energy: -0.197 local terms energy: -181.890870 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1034.684409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.684409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.684409 (E_RNA) where: Base-Base interactions energy: -602.794 where: short stacking energy: -284.404 Base-Backbone interact. energy: -0.631 local terms energy: -296.258505 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: -135.000 (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: 286 Temperature: 0.950000 Total energy: -965.028114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.028114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.228114 (E_RNA) where: Base-Base interactions energy: -559.749 where: short stacking energy: -264.133 Base-Backbone interact. energy: 0.634 local terms energy: -269.113953 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -975.033113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.033113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.233113 (E_RNA) where: Base-Base interactions energy: -561.492 where: short stacking energy: -267.498 Base-Backbone interact. energy: -0.581 local terms energy: -276.160641 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -81.710 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -931.323184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.323184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.323184 (E_RNA) where: Base-Base interactions energy: -550.852 where: short stacking energy: -216.988 Base-Backbone interact. energy: -1.494 local terms energy: -243.977113 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -905.131971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.131971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.931971 (E_RNA) where: Base-Base interactions energy: -519.613 where: short stacking energy: -228.249 Base-Backbone interact. energy: -0.475 local terms energy: -251.843928 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -864.950037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.950037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.150037 (E_RNA) where: Base-Base interactions energy: -500.987 where: short stacking energy: -217.595 Base-Backbone interact. energy: -1.278 local terms energy: -225.884573 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -834.688640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.688640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.488640 (E_RNA) where: Base-Base interactions energy: -480.304 where: short stacking energy: -213.390 Base-Backbone interact. energy: -1.079 local terms energy: -220.105630 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -781.660741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.660741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.660741 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.515 local terms energy: -206.284811 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -762.047835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.047835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.647835 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -183.479 Base-Backbone interact. energy: -0.907 local terms energy: -205.473042 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -762.329184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.329184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.329184 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -177.350 Base-Backbone interact. energy: -1.648 local terms energy: -196.131624 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: -135.000 (S_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: 287 Temperature: 0.900000 Total energy: -1027.802710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.802710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.002710 (E_RNA) where: Base-Base interactions energy: -591.283 where: short stacking energy: -275.888 Base-Backbone interact. energy: -1.430 local terms energy: -298.289770 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -84.788 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -996.490209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.490209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.290209 (E_RNA) where: Base-Base interactions energy: -586.475 where: short stacking energy: -271.794 Base-Backbone interact. energy: -1.909 local terms energy: -274.905433 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -78.641 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -953.547662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.547662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.547662 (E_RNA) where: Base-Base interactions energy: -553.377 where: short stacking energy: -253.168 Base-Backbone interact. energy: -0.207 local terms energy: -264.963947 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -68.989 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -920.610988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.610988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.610988 (E_RNA) where: Base-Base interactions energy: -530.901 where: short stacking energy: -248.575 Base-Backbone interact. energy: -1.435 local terms energy: -253.274389 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -73.904 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -895.470897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.470897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.470897 (E_RNA) where: Base-Base interactions energy: -533.367 where: short stacking energy: -222.927 Base-Backbone interact. energy: -1.516 local terms energy: -225.587688 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -844.800432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.800432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.800432 (E_RNA) where: Base-Base interactions energy: -488.529 where: short stacking energy: -208.162 Base-Backbone interact. energy: -1.109 local terms energy: -220.161527 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -830.333809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.333809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.533809 (E_RNA) where: Base-Base interactions energy: -467.780 where: short stacking energy: -200.115 Base-Backbone interact. energy: 0.570 local terms energy: -226.324132 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -811.855082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.855082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.655082 (E_RNA) where: Base-Base interactions energy: -452.763 where: short stacking energy: -191.202 Base-Backbone interact. energy: -0.085 local terms energy: -225.806681 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -762.561906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.561906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.561906 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -167.588 Base-Backbone interact. energy: -1.219 local terms energy: -207.504308 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -724.676305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.676305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876305 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -155.596 Base-Backbone interact. energy: 2.172 local terms energy: -172.736519 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1039.442718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.442718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.242718 (E_RNA) where: Base-Base interactions energy: -604.252 where: short stacking energy: -287.978 Base-Backbone interact. energy: 0.303 local terms energy: -302.293979 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -86.229 Dist. restrs. and SS energy: -133.200 (S_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: 288 Temperature: 0.950000 Total energy: -987.876249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.876249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.076249 (E_RNA) where: Base-Base interactions energy: -564.953 where: short stacking energy: -254.639 Base-Backbone interact. energy: -1.334 local terms energy: -284.788697 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -83.317 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -918.183346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.183346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.183346 (E_RNA) where: Base-Base interactions energy: -528.207 where: short stacking energy: -242.665 Base-Backbone interact. energy: -1.437 local terms energy: -253.539811 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: -135.000 (S_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: -907.004859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.004859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.204859 (E_RNA) where: Base-Base interactions energy: -516.886 where: short stacking energy: -225.557 Base-Backbone interact. energy: 4.988 local terms energy: -258.307133 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -912.511101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.511101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.711101 (E_RNA) where: Base-Base interactions energy: -552.015 where: short stacking energy: -233.801 Base-Backbone interact. energy: -1.117 local terms energy: -222.579313 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -840.603043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.603043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.403043 (E_RNA) where: Base-Base interactions energy: -464.003 where: short stacking energy: -207.071 Base-Backbone interact. energy: -0.529 local terms energy: -242.871085 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -850.556805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.556805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.756805 (E_RNA) where: Base-Base interactions energy: -474.759 where: short stacking energy: -204.476 Base-Backbone interact. energy: -1.885 local terms energy: -237.112481 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -824.012279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.012279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.212279 (E_RNA) where: Base-Base interactions energy: -457.280 where: short stacking energy: -196.471 Base-Backbone interact. energy: -0.458 local terms energy: -229.474431 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -780.697020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.097020 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -184.818 Base-Backbone interact. energy: 3.686 local terms energy: -220.938882 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -736.606238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.606238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.406238 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -166.263 Base-Backbone interact. energy: 0.575 local terms energy: -197.044522 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1039.280138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.280138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.480138 (E_RNA) where: Base-Base interactions energy: -608.437 where: short stacking energy: -280.455 Base-Backbone interact. energy: -0.921 local terms energy: -293.122116 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -979.724020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.724020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.724020 (E_RNA) where: Base-Base interactions energy: -554.200 where: short stacking energy: -271.028 Base-Backbone interact. energy: -1.051 local terms energy: -289.472449 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -81.636 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -930.079109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.079109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.279109 (E_RNA) where: Base-Base interactions energy: -520.969 where: short stacking energy: -251.460 Base-Backbone interact. energy: 1.406 local terms energy: -273.716111 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -942.460544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.460544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.260544 (E_RNA) where: Base-Base interactions energy: -559.528 where: short stacking energy: -237.017 Base-Backbone interact. energy: -3.333 local terms energy: -246.398858 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -890.157554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.157554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.957554 (E_RNA) where: Base-Base interactions energy: -519.705 where: short stacking energy: -220.052 Base-Backbone interact. energy: -0.503 local terms energy: -236.749501 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -848.461391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.461391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.261391 (E_RNA) where: Base-Base interactions energy: -470.847 where: short stacking energy: -198.645 Base-Backbone interact. energy: 1.061 local terms energy: -245.475753 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -831.673365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.673365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.673365 (E_RNA) where: Base-Base interactions energy: -475.750 where: short stacking energy: -208.543 Base-Backbone interact. energy: -0.247 local terms energy: -220.676165 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -807.348005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.348005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.148005 (E_RNA) where: Base-Base interactions energy: -455.281 where: short stacking energy: -187.481 Base-Backbone interact. energy: -0.887 local terms energy: -217.979911 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -759.921506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.921506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.321506 (E_RNA) where: Base-Base interactions energy: -442.622 where: short stacking energy: -175.598 Base-Backbone interact. energy: -2.344 local terms energy: -185.355773 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -714.096606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.096606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496606 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -169.293 Base-Backbone interact. energy: -1.534 local terms energy: -181.297851 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1034.494923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.494923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.694923 (E_RNA) where: Base-Base interactions energy: -620.452 where: short stacking energy: -278.991 Base-Backbone interact. energy: 1.268 local terms energy: -278.511649 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -990.591424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.591424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.391424 (E_RNA) where: Base-Base interactions energy: -578.211 where: short stacking energy: -271.060 Base-Backbone interact. energy: -0.905 local terms energy: -278.275256 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -986.981307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.981307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.981307 (E_RNA) where: Base-Base interactions energy: -588.900 where: short stacking energy: -256.454 Base-Backbone interact. energy: -2.112 local terms energy: -260.970003 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -905.900186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.900186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.100186 (E_RNA) where: Base-Base interactions energy: -530.731 where: short stacking energy: -245.817 Base-Backbone interact. energy: -1.180 local terms energy: -237.189967 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -893.939480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.939480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.139480 (E_RNA) where: Base-Base interactions energy: -513.290 where: short stacking energy: -217.303 Base-Backbone interact. energy: -0.543 local terms energy: -243.306815 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -852.991632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.991632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.791632 (E_RNA) where: Base-Base interactions energy: -487.637 where: short stacking energy: -210.606 Base-Backbone interact. energy: -0.641 local terms energy: -231.513535 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -824.842909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.842909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.042909 (E_RNA) where: Base-Base interactions energy: -458.013 where: short stacking energy: -198.473 Base-Backbone interact. energy: 0.076 local terms energy: -230.106415 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -793.842789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.842789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.242789 (E_RNA) where: Base-Base interactions energy: -448.756 where: short stacking energy: -191.572 Base-Backbone interact. energy: 1.164 local terms energy: -216.650793 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -728.281421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.281421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481421 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.660 local terms energy: -198.612892 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -742.116622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.116622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.916622 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.485 local terms energy: -203.400647 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1049.781579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.781579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.981579 (E_RNA) where: Base-Base interactions energy: -610.886 where: short stacking energy: -287.373 Base-Backbone interact. energy: -0.077 local terms energy: -302.018183 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -90.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -997.267423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.267423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.067423 (E_RNA) where: Base-Base interactions energy: -576.525 where: short stacking energy: -271.566 Base-Backbone interact. energy: -1.466 local terms energy: -286.077346 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -973.271104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.271104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.471104 (E_RNA) where: Base-Base interactions energy: -579.672 where: short stacking energy: -239.001 Base-Backbone interact. energy: -2.939 local terms energy: -253.860008 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -64.119 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -897.860655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.860655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.860655 (E_RNA) where: Base-Base interactions energy: -513.023 where: short stacking energy: -232.865 Base-Backbone interact. energy: -0.988 local terms energy: -248.849321 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -903.562069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.562069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.762069 (E_RNA) where: Base-Base interactions energy: -510.821 where: short stacking energy: -232.841 Base-Backbone interact. energy: -0.660 local terms energy: -255.280836 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -848.063082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.063082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.863082 (E_RNA) where: Base-Base interactions energy: -480.270 where: short stacking energy: -216.471 Base-Backbone interact. energy: 1.290 local terms energy: -235.883046 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -822.338414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.338414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.138414 (E_RNA) where: Base-Base interactions energy: -448.404 where: short stacking energy: -201.034 Base-Backbone interact. energy: 0.427 local terms energy: -241.161290 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -791.107595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.107595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.907595 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -175.099 Base-Backbone interact. energy: -1.335 local terms energy: -227.854091 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -727.362072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.362072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.562072 (E_RNA) where: Base-Base interactions energy: -397.327 where: short stacking energy: -162.249 Base-Backbone interact. energy: 1.579 local terms energy: -203.815020 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -744.558829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.558829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.558829 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -163.332 Base-Backbone interact. energy: 2.381 local terms energy: -203.803942 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -135.000 (S_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: 292 Temperature: 0.900000 Total energy: -1027.924616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.924616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.124616 (E_RNA) where: Base-Base interactions energy: -594.549 where: short stacking energy: -289.959 Base-Backbone interact. energy: -0.125 local terms energy: -296.451301 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -86.947 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1003.298294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.298294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.298294 (E_RNA) where: Base-Base interactions energy: -574.306 where: short stacking energy: -269.727 Base-Backbone interact. energy: 0.212 local terms energy: -294.204657 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -78.339 Dist. restrs. and SS energy: -135.000 (S_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: 292 Temperature: 1.000000 Total energy: -969.204851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.204851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.404851 (E_RNA) where: Base-Base interactions energy: -569.699 where: short stacking energy: -233.617 Base-Backbone interact. energy: -1.612 local terms energy: -261.093546 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -65.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -907.734907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.734907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.934907 (E_RNA) where: Base-Base interactions energy: -530.429 where: short stacking energy: -235.013 Base-Backbone interact. energy: -0.996 local terms energy: -239.510369 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -883.711225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.711225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.311225 (E_RNA) where: Base-Base interactions energy: -502.614 where: short stacking energy: -231.420 Base-Backbone interact. energy: -1.827 local terms energy: -247.870018 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -860.717728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.717728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.517728 (E_RNA) where: Base-Base interactions energy: -502.836 where: short stacking energy: -216.670 Base-Backbone interact. energy: -0.722 local terms energy: -223.959225 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -802.777642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.777642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.777642 (E_RNA) where: Base-Base interactions energy: -463.519 where: short stacking energy: -191.807 Base-Backbone interact. energy: -0.124 local terms energy: -204.134039 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -797.666239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.666239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.666239 (E_RNA) where: Base-Base interactions energy: -455.370 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.840 local terms energy: -206.455439 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -767.196759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.196759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.196759 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -179.291 Base-Backbone interact. energy: 2.129 local terms energy: -192.581970 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -719.757057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.757057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357057 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.512 local terms energy: -189.757214 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1028.283293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.283293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.283293 (E_RNA) where: Base-Base interactions energy: -610.828 where: short stacking energy: -287.690 Base-Backbone interact. energy: -1.212 local terms energy: -281.243973 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -984.686830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.686830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.486830 (E_RNA) where: Base-Base interactions energy: -569.860 where: short stacking energy: -280.782 Base-Backbone interact. energy: -0.498 local terms energy: -281.129029 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -973.099465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.099465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.699465 (E_RNA) where: Base-Base interactions energy: -585.704 where: short stacking energy: -237.046 Base-Backbone interact. energy: -0.121 local terms energy: -255.873787 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -903.649544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.649544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.849544 (E_RNA) where: Base-Base interactions energy: -518.998 where: short stacking energy: -226.897 Base-Backbone interact. energy: -0.425 local terms energy: -247.426328 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -892.434992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.434992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.434992 (E_RNA) where: Base-Base interactions energy: -517.172 where: short stacking energy: -222.869 Base-Backbone interact. energy: -1.064 local terms energy: -239.198738 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -849.953755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.953755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.953755 (E_RNA) where: Base-Base interactions energy: -485.688 where: short stacking energy: -206.048 Base-Backbone interact. energy: 2.409 local terms energy: -231.674335 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -806.040365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.040365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.840365 (E_RNA) where: Base-Base interactions energy: -452.560 where: short stacking energy: -209.102 Base-Backbone interact. energy: 0.780 local terms energy: -221.060990 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -806.632357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.632357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.632357 (E_RNA) where: Base-Base interactions energy: -452.064 where: short stacking energy: -191.158 Base-Backbone interact. energy: -0.467 local terms energy: -219.100859 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -761.237408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.237408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.437408 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.745 local terms energy: -191.775467 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -747.903050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.903050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.303050 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -168.198 Base-Backbone interact. energy: 2.216 local terms energy: -197.593991 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1024.520654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.520654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.520654 (E_RNA) where: Base-Base interactions energy: -599.616 where: short stacking energy: -268.546 Base-Backbone interact. energy: -0.451 local terms energy: -289.454155 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -81.316 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -993.156841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.156841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.356841 (E_RNA) where: Base-Base interactions energy: -566.422 where: short stacking energy: -266.439 Base-Backbone interact. energy: -1.449 local terms energy: -288.486602 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -977.556089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.556089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.556089 (E_RNA) where: Base-Base interactions energy: -592.170 where: short stacking energy: -246.404 Base-Backbone interact. energy: -2.679 local terms energy: -247.707291 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -912.617069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.617069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.217069 (E_RNA) where: Base-Base interactions energy: -535.260 where: short stacking energy: -229.986 Base-Backbone interact. energy: 0.543 local terms energy: -246.500193 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -882.802873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.802873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.802873 (E_RNA) where: Base-Base interactions energy: -496.637 where: short stacking energy: -210.276 Base-Backbone interact. energy: -0.333 local terms energy: -250.832511 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -868.227641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.227641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.227641 (E_RNA) where: Base-Base interactions energy: -497.315 where: short stacking energy: -224.795 Base-Backbone interact. energy: -1.020 local terms energy: -234.892459 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -850.504252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.504252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.504252 (E_RNA) where: Base-Base interactions energy: -491.277 where: short stacking energy: -216.853 Base-Backbone interact. energy: 0.063 local terms energy: -224.290671 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -783.260147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.260147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.460147 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -163.465 Base-Backbone interact. energy: 1.442 local terms energy: -207.691367 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -773.360571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.360571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.160571 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -175.875 Base-Backbone interact. energy: -0.463 local terms energy: -201.829774 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -715.066398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.066398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066398 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -151.317 Base-Backbone interact. energy: -1.795 local terms energy: -179.334637 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: -135.000 (S_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: 295 Temperature: 0.900000 Total energy: -1034.111638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.111638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.311638 (E_RNA) where: Base-Base interactions energy: -616.444 where: short stacking energy: -279.772 Base-Backbone interact. energy: -1.349 local terms energy: -279.518109 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -999.762719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.762719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.962719 (E_RNA) where: Base-Base interactions energy: -585.003 where: short stacking energy: -269.723 Base-Backbone interact. energy: 0.432 local terms energy: -278.392031 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -74.567 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -976.994683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.994683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.194683 (E_RNA) where: Base-Base interactions energy: -582.539 where: short stacking energy: -255.704 Base-Backbone interact. energy: 2.539 local terms energy: -260.195288 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -941.734034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.734034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.734034 (E_RNA) where: Base-Base interactions energy: -545.446 where: short stacking energy: -231.432 Base-Backbone interact. energy: -0.251 local terms energy: -261.037176 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -877.935774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.935774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.135775 (E_RNA) where: Base-Base interactions energy: -490.428 where: short stacking energy: -222.161 Base-Backbone interact. energy: 0.162 local terms energy: -250.869368 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -858.807872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.807872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.807872 (E_RNA) where: Base-Base interactions energy: -493.636 where: short stacking energy: -232.773 Base-Backbone interact. energy: -1.306 local terms energy: -228.865988 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -844.956562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.956562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.956562 (E_RNA) where: Base-Base interactions energy: -479.452 where: short stacking energy: -214.447 Base-Backbone interact. energy: -1.520 local terms energy: -228.984127 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -811.229827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.229827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.429827 (E_RNA) where: Base-Base interactions energy: -468.818 where: short stacking energy: -206.270 Base-Backbone interact. energy: 0.267 local terms energy: -205.879250 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -783.431258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.031258 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -174.314 Base-Backbone interact. energy: 0.962 local terms energy: -217.049388 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -756.926892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.926892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.126892 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -173.819 Base-Backbone interact. energy: 1.434 local terms energy: -190.538328 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1016.064508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.064508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.864508 (E_RNA) where: Base-Base interactions energy: -601.949 where: short stacking energy: -280.031 Base-Backbone interact. energy: -0.417 local terms energy: -280.498820 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: -133.200 (S_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: 296 Temperature: 0.950000 Total energy: -991.626250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.626250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.826250 (E_RNA) where: Base-Base interactions energy: -563.304 where: short stacking energy: -263.317 Base-Backbone interact. energy: -0.182 local terms energy: -291.340425 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -83.844 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -972.370476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.370476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.570476 (E_RNA) where: Base-Base interactions energy: -595.421 where: short stacking energy: -255.110 Base-Backbone interact. energy: -1.680 local terms energy: -238.469643 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -940.624905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.624905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.624905 (E_RNA) where: Base-Base interactions energy: -529.280 where: short stacking energy: -252.523 Base-Backbone interact. energy: -0.227 local terms energy: -276.117890 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -864.933135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.933135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.133135 (E_RNA) where: Base-Base interactions energy: -489.313 where: short stacking energy: -218.457 Base-Backbone interact. energy: -0.530 local terms energy: -238.290303 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -868.208447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.208447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.208447 (E_RNA) where: Base-Base interactions energy: -494.093 where: short stacking energy: -213.560 Base-Backbone interact. energy: -1.123 local terms energy: -237.991771 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -824.007112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.007112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.207112 (E_RNA) where: Base-Base interactions energy: -472.917 where: short stacking energy: -192.761 Base-Backbone interact. energy: 0.340 local terms energy: -214.630054 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: -136.800 (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: 296 Temperature: 1.250000 Total energy: -813.817412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.817412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.617412 (E_RNA) where: Base-Base interactions energy: -451.913 where: short stacking energy: -191.964 Base-Backbone interact. energy: -1.191 local terms energy: -227.513227 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -800.928550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.928550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.328550 (E_RNA) where: Base-Base interactions energy: -467.402 where: short stacking energy: -210.099 Base-Backbone interact. energy: 0.900 local terms energy: -204.826588 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -772.767837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.767837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.367837 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.825 local terms energy: -206.554587 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1024.751931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.751931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.951931 (E_RNA) where: Base-Base interactions energy: -593.544 where: short stacking energy: -273.985 Base-Backbone interact. energy: -0.580 local terms energy: -293.828558 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -999.371910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.371910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.371910 (E_RNA) where: Base-Base interactions energy: -583.005 where: short stacking energy: -276.633 Base-Backbone interact. energy: -1.176 local terms energy: -280.190475 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -83.318 Dist. restrs. and SS energy: -135.000 (S_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: -974.756357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.756357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.756357 (E_RNA) where: Base-Base interactions energy: -573.913 where: short stacking energy: -240.575 Base-Backbone interact. energy: -3.330 local terms energy: -262.513401 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -896.988767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.988767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.988767 (E_RNA) where: Base-Base interactions energy: -510.714 where: short stacking energy: -236.946 Base-Backbone interact. energy: -0.786 local terms energy: -250.489195 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -907.956977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.956977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.756977 (E_RNA) where: Base-Base interactions energy: -513.005 where: short stacking energy: -238.778 Base-Backbone interact. energy: 1.071 local terms energy: -262.823132 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -859.187187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.187187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.187187 (E_RNA) where: Base-Base interactions energy: -491.133 where: short stacking energy: -227.505 Base-Backbone interact. energy: -1.017 local terms energy: -232.037278 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -840.233294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.233294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.833294 (E_RNA) where: Base-Base interactions energy: -476.170 where: short stacking energy: -209.044 Base-Backbone interact. energy: -0.359 local terms energy: -232.303895 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -813.303519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.303519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.903519 (E_RNA) where: Base-Base interactions energy: -462.272 where: short stacking energy: -184.287 Base-Backbone interact. energy: 1.778 local terms energy: -221.408681 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -763.137275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.137275 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -186.371 Base-Backbone interact. energy: 1.339 local terms energy: -198.603532 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -786.697061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.697061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.297061 (E_RNA) where: Base-Base interactions energy: -444.289 where: short stacking energy: -186.207 Base-Backbone interact. energy: -0.658 local terms energy: -210.350288 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1054.803131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.803131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.003131 (E_RNA) where: Base-Base interactions energy: -637.723 where: short stacking energy: -309.415 Base-Backbone interact. energy: -0.244 local terms energy: -280.035724 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -90.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -983.072902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.072902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.272902 (E_RNA) where: Base-Base interactions energy: -565.254 where: short stacking energy: -257.316 Base-Backbone interact. energy: -0.282 local terms energy: -280.736360 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -75.797 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -972.594274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.594274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.594274 (E_RNA) where: Base-Base interactions energy: -582.367 where: short stacking energy: -244.492 Base-Backbone interact. energy: -0.662 local terms energy: -254.565794 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -902.916429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.916429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.716429 (E_RNA) where: Base-Base interactions energy: -512.668 where: short stacking energy: -226.021 Base-Backbone interact. energy: -1.013 local terms energy: -256.035561 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -880.295121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.295121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.095121 (E_RNA) where: Base-Base interactions energy: -502.381 where: short stacking energy: -222.888 Base-Backbone interact. energy: -1.181 local terms energy: -243.533914 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -859.959272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.959272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.159272 (E_RNA) where: Base-Base interactions energy: -487.240 where: short stacking energy: -220.971 Base-Backbone interact. energy: -0.441 local terms energy: -235.478016 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -828.654535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.654535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.854535 (E_RNA) where: Base-Base interactions energy: -470.204 where: short stacking energy: -211.913 Base-Backbone interact. energy: 0.423 local terms energy: -222.073416 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: -136.800 (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: 298 Temperature: 1.250000 Total energy: -790.480893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.480893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.080893 (E_RNA) where: Base-Base interactions energy: -431.924 where: short stacking energy: -178.707 Base-Backbone interact. energy: -0.779 local terms energy: -226.377389 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -791.318841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.318841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.118841 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -181.248 Base-Backbone interact. energy: -1.459 local terms energy: -228.170747 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -751.035352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.035352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635352 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -172.388 Base-Backbone interact. energy: -2.411 local terms energy: -189.832050 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1031.674848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.674848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.874848 (E_RNA) where: Base-Base interactions energy: -603.480 where: short stacking energy: -283.619 Base-Backbone interact. energy: 0.857 local terms energy: -292.251365 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1009.366887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.366887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.566887 (E_RNA) where: Base-Base interactions energy: -600.336 where: short stacking energy: -243.203 Base-Backbone interact. energy: -2.409 local terms energy: -269.821026 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -967.196559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.196559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.996559 (E_RNA) where: Base-Base interactions energy: -572.886 where: short stacking energy: -262.190 Base-Backbone interact. energy: -0.647 local terms energy: -260.464379 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -77.799 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -924.220964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.220964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.220964 (E_RNA) where: Base-Base interactions energy: -527.691 where: short stacking energy: -234.570 Base-Backbone interact. energy: 1.329 local terms energy: -262.859495 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -895.302200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.302200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.502200 (E_RNA) where: Base-Base interactions energy: -504.958 where: short stacking energy: -237.334 Base-Backbone interact. energy: -0.585 local terms energy: -252.958948 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -864.750236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.750236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.750236 (E_RNA) where: Base-Base interactions energy: -480.972 where: short stacking energy: -209.888 Base-Backbone interact. energy: -1.921 local terms energy: -246.857330 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -868.799721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.799721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.799721 (E_RNA) where: Base-Base interactions energy: -485.873 where: short stacking energy: -208.445 Base-Backbone interact. energy: -0.750 local terms energy: -247.176671 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -794.227726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.227726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.227726 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -183.724 Base-Backbone interact. energy: 0.343 local terms energy: -213.201475 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -779.487598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.487598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.487598 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -192.149 Base-Backbone interact. energy: 0.176 local terms energy: -205.408837 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -739.701505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.701505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901505 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -162.385 Base-Backbone interact. energy: 0.334 local terms energy: -205.073743 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1039.203172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.203172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.403172 (E_RNA) where: Base-Base interactions energy: -614.434 where: short stacking energy: -286.411 Base-Backbone interact. energy: -0.837 local terms energy: -287.132693 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -83.160 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -998.080027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.080027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.080027 (E_RNA) where: Base-Base interactions energy: -597.960 where: short stacking energy: -257.647 Base-Backbone interact. energy: -2.230 local terms energy: -262.889717 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: -135.000 (S_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: 300 Temperature: 1.000000 Total energy: -961.082746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.082746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.082746 (E_RNA) where: Base-Base interactions energy: -560.689 where: short stacking energy: -253.169 Base-Backbone interact. energy: -0.840 local terms energy: -264.553424 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -885.726455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.726455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.326455 (E_RNA) where: Base-Base interactions energy: -505.625 where: short stacking energy: -232.588 Base-Backbone interact. energy: 0.658 local terms energy: -249.359282 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -888.150978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.150978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.150978 (E_RNA) where: Base-Base interactions energy: -509.252 where: short stacking energy: -220.685 Base-Backbone interact. energy: -0.808 local terms energy: -243.091295 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -894.419760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.419760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.419760 (E_RNA) where: Base-Base interactions energy: -521.790 where: short stacking energy: -229.691 Base-Backbone interact. energy: -0.894 local terms energy: -236.736341 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -825.155492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.155492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.755492 (E_RNA) where: Base-Base interactions energy: -461.572 where: short stacking energy: -205.471 Base-Backbone interact. energy: -1.199 local terms energy: -230.983975 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -822.994713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.994713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.794713 (E_RNA) where: Base-Base interactions energy: -476.408 where: short stacking energy: -201.911 Base-Backbone interact. energy: -0.997 local terms energy: -212.389610 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -784.029294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.029294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.829294 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -175.009 Base-Backbone interact. energy: 1.597 local terms energy: -225.061051 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -748.948025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.948025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.348025 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -164.381 Base-Backbone interact. energy: 2.350 local terms energy: -207.894830 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1039.855770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.855770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.055770 (E_RNA) where: Base-Base interactions energy: -617.129 where: short stacking energy: -279.767 Base-Backbone interact. energy: -1.032 local terms energy: -284.895216 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -84.252 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -991.289077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.289077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.289077 (E_RNA) where: Base-Base interactions energy: -589.999 where: short stacking energy: -263.864 Base-Backbone interact. energy: -0.742 local terms energy: -265.548606 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -66.468 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -970.268717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.268717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.468717 (E_RNA) where: Base-Base interactions energy: -582.626 where: short stacking energy: -269.985 Base-Backbone interact. energy: -0.358 local terms energy: -250.484971 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -898.533884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.533884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.533884 (E_RNA) where: Base-Base interactions energy: -519.283 where: short stacking energy: -239.790 Base-Backbone interact. energy: -0.662 local terms energy: -243.588309 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -877.501858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.501858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.501858 (E_RNA) where: Base-Base interactions energy: -497.709 where: short stacking energy: -224.770 Base-Backbone interact. energy: 0.325 local terms energy: -245.117753 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -857.727475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.727475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.527475 (E_RNA) where: Base-Base interactions energy: -483.834 where: short stacking energy: -224.094 Base-Backbone interact. energy: -0.950 local terms energy: -239.742706 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -57.561 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -830.403733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.403733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.403733 (E_RNA) where: Base-Base interactions energy: -462.860 where: short stacking energy: -206.480 Base-Backbone interact. energy: -0.919 local terms energy: -231.624673 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -852.078620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.078620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.278620 (E_RNA) where: Base-Base interactions energy: -484.624 where: short stacking energy: -214.222 Base-Backbone interact. energy: -0.853 local terms energy: -229.801585 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -786.640393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.640393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.640393 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -177.424 Base-Backbone interact. energy: 1.597 local terms energy: -216.086352 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -709.370242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.370242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370242 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -137.751 Base-Backbone interact. energy: 6.406 local terms energy: -188.127434 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: -135.000 (S_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: 302 Temperature: 0.900000 Total energy: -1042.588232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.588232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.588232 (E_RNA) where: Base-Base interactions energy: -611.912 where: short stacking energy: -284.881 Base-Backbone interact. energy: -1.065 local terms energy: -294.612124 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -86.502 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -995.598325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.598325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.598325 (E_RNA) where: Base-Base interactions energy: -620.562 where: short stacking energy: -263.231 Base-Backbone interact. energy: -1.322 local terms energy: -238.714584 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -975.826200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.826200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.626200 (E_RNA) where: Base-Base interactions energy: -567.505 where: short stacking energy: -266.699 Base-Backbone interact. energy: -1.817 local terms energy: -273.303863 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -912.132820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.132820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.132820 (E_RNA) where: Base-Base interactions energy: -525.782 where: short stacking energy: -226.147 Base-Backbone interact. energy: 1.024 local terms energy: -252.374359 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -887.107899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.107899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.907899 (E_RNA) where: Base-Base interactions energy: -488.452 where: short stacking energy: -223.369 Base-Backbone interact. energy: -1.142 local terms energy: -264.314372 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -863.788268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.788268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.788268 (E_RNA) where: Base-Base interactions energy: -499.189 where: short stacking energy: -226.004 Base-Backbone interact. energy: -0.999 local terms energy: -228.600053 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -826.353974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.353974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.153974 (E_RNA) where: Base-Base interactions energy: -458.544 where: short stacking energy: -207.268 Base-Backbone interact. energy: 0.467 local terms energy: -235.076269 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: -133.200 (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: 302 Temperature: 1.250000 Total energy: -825.567389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.567389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.167389 (E_RNA) where: Base-Base interactions energy: -497.134 where: short stacking energy: -200.617 Base-Backbone interact. energy: -1.188 local terms energy: -195.845081 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -813.940923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.940923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.940923 (E_RNA) where: Base-Base interactions energy: -477.891 where: short stacking energy: -195.503 Base-Backbone interact. energy: 0.113 local terms energy: -201.162488 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -763.637091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.637091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.637091 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.651 local terms energy: -190.080167 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: -135.000 (S_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: 303 Temperature: 0.900000 Total energy: -1038.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.743604 (E_RNA) where: Base-Base interactions energy: -611.407 where: short stacking energy: -286.210 Base-Backbone interact. energy: -2.415 local terms energy: -287.922406 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -86.288 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1020.431329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.431329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.231329 (E_RNA) where: Base-Base interactions energy: -602.940 where: short stacking energy: -275.337 Base-Backbone interact. energy: -1.272 local terms energy: -283.019240 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -980.664685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.664685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.864685 (E_RNA) where: Base-Base interactions energy: -586.258 where: short stacking energy: -248.803 Base-Backbone interact. energy: -2.317 local terms energy: -255.290165 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -889.281503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.281503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.681504 (E_RNA) where: Base-Base interactions energy: -509.613 where: short stacking energy: -209.509 Base-Backbone interact. energy: -1.040 local terms energy: -249.028558 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -878.204092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.204092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.204092 (E_RNA) where: Base-Base interactions energy: -507.568 where: short stacking energy: -219.834 Base-Backbone interact. energy: 0.505 local terms energy: -236.141098 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -851.741344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.741344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.941344 (E_RNA) where: Base-Base interactions energy: -488.632 where: short stacking energy: -222.198 Base-Backbone interact. energy: -0.797 local terms energy: -225.512835 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -814.717050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.717050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.517050 (E_RNA) where: Base-Base interactions energy: -459.798 where: short stacking energy: -197.507 Base-Backbone interact. energy: 0.661 local terms energy: -222.380006 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -825.691573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.691573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.691573 (E_RNA) where: Base-Base interactions energy: -472.436 where: short stacking energy: -209.299 Base-Backbone interact. energy: 0.328 local terms energy: -218.583388 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -798.667482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.667482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.867482 (E_RNA) where: Base-Base interactions energy: -458.116 where: short stacking energy: -186.014 Base-Backbone interact. energy: -0.449 local terms energy: -203.302501 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -778.979684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.979684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.979684 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -169.019 Base-Backbone interact. energy: 0.917 local terms energy: -215.399795 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: -135.000 (S_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: 304 Temperature: 0.900000 Total energy: -1031.338114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.338114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.338114 (E_RNA) where: Base-Base interactions energy: -592.480 where: short stacking energy: -273.280 Base-Backbone interact. energy: -0.742 local terms energy: -303.115437 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -84.806 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1013.745258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.745258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.745258 (E_RNA) where: Base-Base interactions energy: -589.356 where: short stacking energy: -286.501 Base-Backbone interact. energy: -0.636 local terms energy: -288.753284 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -82.248 Dist. restrs. and SS energy: -135.000 (S_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: 304 Temperature: 1.000000 Total energy: -957.635106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.635106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.635106 (E_RNA) where: Base-Base interactions energy: -570.386 where: short stacking energy: -234.168 Base-Backbone interact. energy: -1.483 local terms energy: -250.766215 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -909.593509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.593509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.793509 (E_RNA) where: Base-Base interactions energy: -494.719 where: short stacking energy: -228.890 Base-Backbone interact. energy: -1.347 local terms energy: -276.727615 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -861.505840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.505840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.705840 (E_RNA) where: Base-Base interactions energy: -470.592 where: short stacking energy: -197.244 Base-Backbone interact. energy: 0.967 local terms energy: -255.080921 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -832.460283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.660283 (E_RNA) where: Base-Base interactions energy: -470.043 where: short stacking energy: -206.167 Base-Backbone interact. energy: 4.089 local terms energy: -229.706368 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -831.482745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.482745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.482745 (E_RNA) where: Base-Base interactions energy: -468.192 where: short stacking energy: -201.288 Base-Backbone interact. energy: -0.001 local terms energy: -228.289383 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -797.529463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.529463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.129463 (E_RNA) where: Base-Base interactions energy: -456.923 where: short stacking energy: -178.599 Base-Backbone interact. energy: -0.610 local terms energy: -208.596146 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -766.546790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.546790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.346790 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.613 local terms energy: -201.872010 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -765.062404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.062404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.062404 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.464 local terms energy: -197.666831 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: -135.000 (S_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: 305 Temperature: 0.900000 Total energy: -1026.621530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.621530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.821530 (E_RNA) where: Base-Base interactions energy: -607.352 where: short stacking energy: -273.644 Base-Backbone interact. energy: -0.263 local terms energy: -282.206278 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -79.336 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1021.315722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.315722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.315722 (E_RNA) where: Base-Base interactions energy: -590.760 where: short stacking energy: -284.403 Base-Backbone interact. energy: 0.233 local terms energy: -295.788492 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -86.463 Dist. restrs. and SS energy: -135.000 (S_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: 305 Temperature: 1.000000 Total energy: -992.192903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.192903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.192903 (E_RNA) where: Base-Base interactions energy: -589.841 where: short stacking energy: -247.340 Base-Backbone interact. energy: -0.886 local terms energy: -266.465451 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -65.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -917.550119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.550119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.550119 (E_RNA) where: Base-Base interactions energy: -523.907 where: short stacking energy: -242.136 Base-Backbone interact. energy: -0.963 local terms energy: -257.679938 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -871.027758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.027758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.027758 (E_RNA) where: Base-Base interactions energy: -493.550 where: short stacking energy: -219.071 Base-Backbone interact. energy: -0.722 local terms energy: -241.755298 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -838.768910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.768910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.968910 (E_RNA) where: Base-Base interactions energy: -462.086 where: short stacking energy: -189.583 Base-Backbone interact. energy: -0.545 local terms energy: -239.338336 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -826.572355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.572355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.572355 (E_RNA) where: Base-Base interactions energy: -456.244 where: short stacking energy: -204.726 Base-Backbone interact. energy: -1.870 local terms energy: -233.458871 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -796.448116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.448116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.048116 (E_RNA) where: Base-Base interactions energy: -448.887 where: short stacking energy: -192.822 Base-Backbone interact. energy: -1.095 local terms energy: -215.066788 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -784.356029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.356029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.556029 (E_RNA) where: Base-Base interactions energy: -457.941 where: short stacking energy: -188.188 Base-Backbone interact. energy: -0.646 local terms energy: -188.968726 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -760.065453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.065453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.065453 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.373 local terms energy: -209.184848 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: -135.000 (S_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: 306 Temperature: 0.900000 Total energy: -1035.712042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.712042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.712042 (E_RNA) where: Base-Base interactions energy: -607.516 where: short stacking energy: -288.582 Base-Backbone interact. energy: -0.641 local terms energy: -292.555563 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -84.088 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -995.328573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.328573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.128573 (E_RNA) where: Base-Base interactions energy: -580.986 where: short stacking energy: -260.061 Base-Backbone interact. energy: -1.403 local terms energy: -279.739044 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -76.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -922.995785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.995785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.195785 (E_RNA) where: Base-Base interactions energy: -535.033 where: short stacking energy: -255.090 Base-Backbone interact. energy: -1.895 local terms energy: -249.268327 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -968.770691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.770691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.770691 (E_RNA) where: Base-Base interactions energy: -580.126 where: short stacking energy: -252.036 Base-Backbone interact. energy: -2.087 local terms energy: -251.556771 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -850.497825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.497825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.497825 (E_RNA) where: Base-Base interactions energy: -497.433 where: short stacking energy: -211.127 Base-Backbone interact. energy: -0.543 local terms energy: -217.521736 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -847.125680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.125680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.925680 (E_RNA) where: Base-Base interactions energy: -481.654 where: short stacking energy: -221.012 Base-Backbone interact. energy: 0.853 local terms energy: -233.124260 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -821.482063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.482063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.282063 (E_RNA) where: Base-Base interactions energy: -462.748 where: short stacking energy: -203.083 Base-Backbone interact. energy: 0.343 local terms energy: -225.876692 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -818.747306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.747306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.547306 (E_RNA) where: Base-Base interactions energy: -468.874 where: short stacking energy: -203.085 Base-Backbone interact. energy: 1.118 local terms energy: -217.791383 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -804.601766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.601766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.601766 (E_RNA) where: Base-Base interactions energy: -454.061 where: short stacking energy: -197.830 Base-Backbone interact. energy: -0.412 local terms energy: -215.128301 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -769.189038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.189038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.389038 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -180.820 Base-Backbone interact. energy: -0.062 local terms energy: -201.248268 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1046.021150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.021150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.221150 (E_RNA) where: Base-Base interactions energy: -626.593 where: short stacking energy: -283.388 Base-Backbone interact. energy: -0.033 local terms energy: -282.594789 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1011.029369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.029369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.229369 (E_RNA) where: Base-Base interactions energy: -586.465 where: short stacking energy: -266.235 Base-Backbone interact. energy: -0.196 local terms energy: -287.568481 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -82.848 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -930.612348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.612348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.412348 (E_RNA) where: Base-Base interactions energy: -537.393 where: short stacking energy: -247.481 Base-Backbone interact. energy: 0.101 local terms energy: -260.120775 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -963.684974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.684974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.684974 (E_RNA) where: Base-Base interactions energy: -576.941 where: short stacking energy: -242.947 Base-Backbone interact. energy: -2.585 local terms energy: -249.159076 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -871.165287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.165287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.365287 (E_RNA) where: Base-Base interactions energy: -503.482 where: short stacking energy: -227.240 Base-Backbone interact. energy: -0.429 local terms energy: -230.453872 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -827.022735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.022735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.022735 (E_RNA) where: Base-Base interactions energy: -465.828 where: short stacking energy: -200.457 Base-Backbone interact. energy: 1.584 local terms energy: -227.779684 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -818.160552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.160552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.160552 (E_RNA) where: Base-Base interactions energy: -460.496 where: short stacking energy: -191.273 Base-Backbone interact. energy: -0.926 local terms energy: -221.738569 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: -135.000 (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: 307 Temperature: 1.250000 Total energy: -810.037082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.037082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.037082 (E_RNA) where: Base-Base interactions energy: -465.130 where: short stacking energy: -205.788 Base-Backbone interact. energy: -1.529 local terms energy: -208.378400 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -785.602928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.602928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.602928 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.965 local terms energy: -203.851450 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -732.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.718860 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -154.997 Base-Backbone interact. energy: -1.537 local terms energy: -182.359444 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: -135.000 (S_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: 308 Temperature: 0.900000 Total energy: -1040.142837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.142837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.342837 (E_RNA) where: Base-Base interactions energy: -637.108 where: short stacking energy: -300.756 Base-Backbone interact. energy: -0.736 local terms energy: -265.498640 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -997.637742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.637742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.637742 (E_RNA) where: Base-Base interactions energy: -584.670 where: short stacking energy: -267.881 Base-Backbone interact. energy: -2.094 local terms energy: -275.873389 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -82.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -955.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.194418 (E_RNA) where: Base-Base interactions energy: -556.156 where: short stacking energy: -270.038 Base-Backbone interact. energy: -1.324 local terms energy: -268.714186 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: -129.600 (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: 308 Temperature: 1.050000 Total energy: -963.193090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.193090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.393090 (E_RNA) where: Base-Base interactions energy: -581.003 where: short stacking energy: -237.488 Base-Backbone interact. energy: -1.534 local terms energy: -243.856185 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -876.025766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.025766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.825766 (E_RNA) where: Base-Base interactions energy: -501.232 where: short stacking energy: -216.026 Base-Backbone interact. energy: -0.930 local terms energy: -240.663143 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -860.798145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.798145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.598145 (E_RNA) where: Base-Base interactions energy: -501.196 where: short stacking energy: -211.937 Base-Backbone interact. energy: 2.888 local terms energy: -229.290794 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -826.965229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.965229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.565229 (E_RNA) where: Base-Base interactions energy: -461.495 where: short stacking energy: -188.361 Base-Backbone interact. energy: -1.045 local terms energy: -233.025929 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -789.635311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.635311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.835311 (E_RNA) where: Base-Base interactions energy: -456.615 where: short stacking energy: -187.317 Base-Backbone interact. energy: -0.523 local terms energy: -204.697931 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -779.988956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.988956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.988956 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -190.361 Base-Backbone interact. energy: 4.861 local terms energy: -222.230295 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -738.806424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.806424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.806425 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.703 local terms energy: -171.774037 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: -135.000 (S_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: 309 Temperature: 0.900000 Total energy: -1037.605664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.605664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.605664 (E_RNA) where: Base-Base interactions energy: -618.227 where: short stacking energy: -284.101 Base-Backbone interact. energy: -0.800 local terms energy: -283.578772 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -82.072 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1007.056828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.056828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.056828 (E_RNA) where: Base-Base interactions energy: -588.452 where: short stacking energy: -278.091 Base-Backbone interact. energy: -0.207 local terms energy: -283.397950 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -82.795 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -902.694985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.694985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.894985 (E_RNA) where: Base-Base interactions energy: -503.020 where: short stacking energy: -225.178 Base-Backbone interact. energy: -0.936 local terms energy: -261.938877 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -955.706270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.706270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.706270 (E_RNA) where: Base-Base interactions energy: -567.299 where: short stacking energy: -226.198 Base-Backbone interact. energy: -1.798 local terms energy: -251.610035 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -61.755 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -902.445323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.445323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.445323 (E_RNA) where: Base-Base interactions energy: -510.273 where: short stacking energy: -219.669 Base-Backbone interact. energy: -1.360 local terms energy: -255.812487 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -845.252709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.252709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.852709 (E_RNA) where: Base-Base interactions energy: -488.792 where: short stacking energy: -207.082 Base-Backbone interact. energy: 0.820 local terms energy: -225.880746 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -832.926721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.926721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.126721 (E_RNA) where: Base-Base interactions energy: -468.855 where: short stacking energy: -201.923 Base-Backbone interact. energy: -0.214 local terms energy: -227.057119 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -823.125759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.125759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.325759 (E_RNA) where: Base-Base interactions energy: -473.742 where: short stacking energy: -197.273 Base-Backbone interact. energy: -1.714 local terms energy: -210.869614 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -795.775762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.775762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.575762 (E_RNA) where: Base-Base interactions energy: -453.216 where: short stacking energy: -192.534 Base-Backbone interact. energy: 0.552 local terms energy: -209.911783 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -751.125906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.125906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.925906 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -165.524 Base-Backbone interact. energy: -3.432 local terms energy: -192.499340 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1011.336581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.336581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.336581 (E_RNA) where: Base-Base interactions energy: -572.288 where: short stacking energy: -280.106 Base-Backbone interact. energy: -0.614 local terms energy: -303.434529 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -82.919 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1014.234210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.234210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.034210 (E_RNA) where: Base-Base interactions energy: -604.791 where: short stacking energy: -274.630 Base-Backbone interact. energy: -1.946 local terms energy: -274.297224 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -952.734498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.734498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.934498 (E_RNA) where: Base-Base interactions energy: -559.009 where: short stacking energy: -231.591 Base-Backbone interact. energy: -0.717 local terms energy: -256.208451 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -866.320710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.320710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.520710 (E_RNA) where: Base-Base interactions energy: -487.427 where: short stacking energy: -216.113 Base-Backbone interact. energy: 0.100 local terms energy: -242.194174 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -897.230035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.230035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.830035 (E_RNA) where: Base-Base interactions energy: -501.980 where: short stacking energy: -213.510 Base-Backbone interact. energy: -0.382 local terms energy: -263.467635 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -878.389662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.389662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.589662 (E_RNA) where: Base-Base interactions energy: -513.372 where: short stacking energy: -235.952 Base-Backbone interact. energy: -0.855 local terms energy: -227.362177 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -840.355406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.355406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.155406 (E_RNA) where: Base-Base interactions energy: -475.319 where: short stacking energy: -204.343 Base-Backbone interact. energy: -2.137 local terms energy: -229.699631 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -826.162582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.162582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.162582 (E_RNA) where: Base-Base interactions energy: -475.745 where: short stacking energy: -200.952 Base-Backbone interact. energy: -1.406 local terms energy: -214.011181 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -816.292848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.292848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.892848 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -202.709 Base-Backbone interact. energy: 0.538 local terms energy: -238.451420 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -759.045243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.045243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.045243 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.587 local terms energy: -203.400214 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: -135.000 (S_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: 311 Temperature: 0.900000 Total energy: -1038.856939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.856939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.056939 (E_RNA) where: Base-Base interactions energy: -613.930 where: short stacking energy: -283.170 Base-Backbone interact. energy: -0.339 local terms energy: -287.787718 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -82.304 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1004.867181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.867181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.067181 (E_RNA) where: Base-Base interactions energy: -575.786 where: short stacking energy: -272.598 Base-Backbone interact. energy: -0.279 local terms energy: -292.001552 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -79.348 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -957.974493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.974493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.974493 (E_RNA) where: Base-Base interactions energy: -556.161 where: short stacking energy: -234.795 Base-Backbone interact. energy: -2.727 local terms energy: -264.086646 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: -135.000 (S_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: 311 Temperature: 1.050000 Total energy: -917.513565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.513565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.313565 (E_RNA) where: Base-Base interactions energy: -539.423 where: short stacking energy: -246.485 Base-Backbone interact. energy: -0.758 local terms energy: -244.132805 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: -133.200 (S_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: 311 Temperature: 1.100000 Total energy: -881.827271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.827271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.827271 (E_RNA) where: Base-Base interactions energy: -505.113 where: short stacking energy: -221.972 Base-Backbone interact. energy: 4.912 local terms energy: -246.625645 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: -135.000 (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: 311 Temperature: 1.150000 Total energy: -849.816817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.816817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.816817 (E_RNA) where: Base-Base interactions energy: -498.332 where: short stacking energy: -203.889 Base-Backbone interact. energy: -1.633 local terms energy: -214.851740 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -844.472026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.472026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.672026 (E_RNA) where: Base-Base interactions energy: -484.244 where: short stacking energy: -203.602 Base-Backbone interact. energy: 5.710 local terms energy: -229.137538 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -818.275091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.275091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.275091 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -190.109 Base-Backbone interact. energy: -0.402 local terms energy: -237.159636 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -780.361538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.361538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.361538 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -176.803 Base-Backbone interact. energy: 1.750 local terms energy: -204.047960 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -749.840958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.840958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.240958 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.687 local terms energy: -197.195449 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1032.879826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.879826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.879826 (E_RNA) where: Base-Base interactions energy: -610.124 where: short stacking energy: -277.861 Base-Backbone interact. energy: 0.067 local terms energy: -287.822515 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -79.370 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1010.989918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.989918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.789918 (E_RNA) where: Base-Base interactions energy: -594.115 where: short stacking energy: -262.524 Base-Backbone interact. energy: -0.701 local terms energy: -282.974246 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -949.181175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.181175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.381175 (E_RNA) where: Base-Base interactions energy: -553.136 where: short stacking energy: -238.952 Base-Backbone interact. energy: -2.203 local terms energy: -257.042547 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -906.683579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.683579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.883579 (E_RNA) where: Base-Base interactions energy: -520.593 where: short stacking energy: -247.424 Base-Backbone interact. energy: -0.569 local terms energy: -248.720969 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -884.435739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.435739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.235739 (E_RNA) where: Base-Base interactions energy: -507.582 where: short stacking energy: -218.250 Base-Backbone interact. energy: -0.473 local terms energy: -243.181479 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -843.409025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.409025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.609025 (E_RNA) where: Base-Base interactions energy: -467.851 where: short stacking energy: -201.338 Base-Backbone interact. energy: 0.125 local terms energy: -238.883659 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -817.251601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.251601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.251601 (E_RNA) where: Base-Base interactions energy: -453.501 where: short stacking energy: -183.780 Base-Backbone interact. energy: -0.686 local terms energy: -228.063953 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -815.831701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.831701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.631701 (E_RNA) where: Base-Base interactions energy: -474.194 where: short stacking energy: -186.877 Base-Backbone interact. energy: -0.194 local terms energy: -208.243883 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -734.991428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.991428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.391428 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -176.177 Base-Backbone interact. energy: -1.110 local terms energy: -202.041132 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -777.332300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.332300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.532301 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -192.348 Base-Backbone interact. energy: -1.623 local terms energy: -196.848712 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1019.087760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.087760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.287760 (E_RNA) where: Base-Base interactions energy: -586.612 where: short stacking energy: -275.119 Base-Backbone interact. energy: -0.916 local terms energy: -294.759825 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -77.704 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1011.569625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.569625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.769625 (E_RNA) where: Base-Base interactions energy: -597.702 where: short stacking energy: -267.689 Base-Backbone interact. energy: -0.342 local terms energy: -276.725159 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -950.166205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.166205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.366205 (E_RNA) where: Base-Base interactions energy: -553.130 where: short stacking energy: -239.900 Base-Backbone interact. energy: 0.167 local terms energy: -260.403606 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -907.610105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.610105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.610105 (E_RNA) where: Base-Base interactions energy: -529.353 where: short stacking energy: -243.211 Base-Backbone interact. energy: -0.242 local terms energy: -243.015235 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -899.302540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.302540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.102540 (E_RNA) where: Base-Base interactions energy: -517.858 where: short stacking energy: -235.074 Base-Backbone interact. energy: -0.536 local terms energy: -247.708781 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -825.619156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.619156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.819157 (E_RNA) where: Base-Base interactions energy: -463.111 where: short stacking energy: -183.837 Base-Backbone interact. energy: 1.095 local terms energy: -226.803797 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -846.367478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.367478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.567478 (E_RNA) where: Base-Base interactions energy: -455.896 where: short stacking energy: -194.804 Base-Backbone interact. energy: -1.945 local terms energy: -251.726668 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -801.258644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.258644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.258644 (E_RNA) where: Base-Base interactions energy: -448.297 where: short stacking energy: -185.692 Base-Backbone interact. energy: -1.209 local terms energy: -216.752710 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -736.171509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.171509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.171509 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -183.674 Base-Backbone interact. energy: -0.363 local terms energy: -199.695929 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: -126.000 (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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -763.294206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.294206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.094206 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.858 local terms energy: -194.744348 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1020.364661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.564661 (E_RNA) where: Base-Base interactions energy: -597.984 where: short stacking energy: -281.619 Base-Backbone interact. energy: -0.265 local terms energy: -285.315519 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1004.128146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.128146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.328146 (E_RNA) where: Base-Base interactions energy: -597.379 where: short stacking energy: -269.182 Base-Backbone interact. energy: -0.112 local terms energy: -269.837064 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -77.895 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -957.051536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.051536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.651536 (E_RNA) where: Base-Base interactions energy: -567.206 where: short stacking energy: -238.888 Base-Backbone interact. energy: -1.510 local terms energy: -256.935977 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -928.250476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.250476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.450476 (E_RNA) where: Base-Base interactions energy: -538.645 where: short stacking energy: -250.327 Base-Backbone interact. energy: -0.913 local terms energy: -251.892228 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: -136.800 (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: 314 Temperature: 1.100000 Total energy: -860.931524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.931524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.731524 (E_RNA) where: Base-Base interactions energy: -488.149 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.525 local terms energy: -239.057391 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -863.282381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.282381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.482381 (E_RNA) where: Base-Base interactions energy: -488.756 where: short stacking energy: -197.823 Base-Backbone interact. energy: -0.631 local terms energy: -237.095499 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -840.624444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.624444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.824444 (E_RNA) where: Base-Base interactions energy: -471.206 where: short stacking energy: -212.210 Base-Backbone interact. energy: 2.366 local terms energy: -234.984511 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -815.067714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.067714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.067714 (E_RNA) where: Base-Base interactions energy: -460.079 where: short stacking energy: -190.201 Base-Backbone interact. energy: -1.302 local terms energy: -218.686218 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -783.741885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.741885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.541885 (E_RNA) where: Base-Base interactions energy: -446.589 where: short stacking energy: -178.281 Base-Backbone interact. energy: -1.484 local terms energy: -202.468347 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -741.995514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.995514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.795514 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -168.226 Base-Backbone interact. energy: -1.886 local terms energy: -188.535839 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1032.460491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.460491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.660491 (E_RNA) where: Base-Base interactions energy: -601.003 where: short stacking energy: -282.516 Base-Backbone interact. energy: -0.434 local terms energy: -294.222698 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -85.903 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -986.285833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.285833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.485833 (E_RNA) where: Base-Base interactions energy: -578.707 where: short stacking energy: -266.622 Base-Backbone interact. energy: -0.918 local terms energy: -269.860825 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -936.963734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.963734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.163734 (E_RNA) where: Base-Base interactions energy: -554.191 where: short stacking energy: -221.399 Base-Backbone interact. energy: 2.694 local terms energy: -248.667413 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -926.517751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.517751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.717751 (E_RNA) where: Base-Base interactions energy: -518.839 where: short stacking energy: -243.390 Base-Backbone interact. energy: -1.578 local terms energy: -269.300050 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: -136.800 (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: 315 Temperature: 1.100000 Total energy: -855.970854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.970854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.970854 (E_RNA) where: Base-Base interactions energy: -487.768 where: short stacking energy: -222.186 Base-Backbone interact. energy: 0.621 local terms energy: -233.823870 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -61.232 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -862.984000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.984000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.984000 (E_RNA) where: Base-Base interactions energy: -489.520 where: short stacking energy: -224.860 Base-Backbone interact. energy: -0.434 local terms energy: -238.029688 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -861.223541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.223541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.423541 (E_RNA) where: Base-Base interactions energy: -506.755 where: short stacking energy: -212.165 Base-Backbone interact. energy: -0.989 local terms energy: -216.679341 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -810.543053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.543053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.743053 (E_RNA) where: Base-Base interactions energy: -451.315 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.690 local terms energy: -221.738801 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -790.704501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.704501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.304501 (E_RNA) where: Base-Base interactions energy: -453.073 where: short stacking energy: -190.472 Base-Backbone interact. energy: -1.869 local terms energy: -204.362146 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -712.874964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.874964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.674964 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.568 local terms energy: -183.697038 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1011.125174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.125174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.125174 (E_RNA) where: Base-Base interactions energy: -591.413 where: short stacking energy: -262.423 Base-Backbone interact. energy: -1.006 local terms energy: -283.705417 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -81.066 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1013.430580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.430580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.430580 (E_RNA) where: Base-Base interactions energy: -596.069 where: short stacking energy: -284.267 Base-Backbone interact. energy: -0.994 local terms energy: -281.367723 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -86.419 Dist. restrs. and SS energy: -135.000 (S_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: 316 Temperature: 1.000000 Total energy: -933.048081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.048081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.048081 (E_RNA) where: Base-Base interactions energy: -557.151 where: short stacking energy: -231.478 Base-Backbone interact. energy: -1.397 local terms energy: -239.499589 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -892.182156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.182156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.582156 (E_RNA) where: Base-Base interactions energy: -527.927 where: short stacking energy: -221.201 Base-Backbone interact. energy: -1.512 local terms energy: -233.143740 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -861.190329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.190329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.190329 (E_RNA) where: Base-Base interactions energy: -481.906 where: short stacking energy: -218.780 Base-Backbone interact. energy: -0.833 local terms energy: -243.451199 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -866.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.577746 (E_RNA) where: Base-Base interactions energy: -477.208 where: short stacking energy: -209.785 Base-Backbone interact. energy: -0.476 local terms energy: -255.893046 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -817.374345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.374345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.974345 (E_RNA) where: Base-Base interactions energy: -468.820 where: short stacking energy: -198.726 Base-Backbone interact. energy: -0.613 local terms energy: -216.541034 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: -131.400 (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: 316 Temperature: 1.250000 Total energy: -816.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.552023 (E_RNA) where: Base-Base interactions energy: -462.608 where: short stacking energy: -204.860 Base-Backbone interact. energy: -0.721 local terms energy: -218.223710 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -794.825530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.825530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.225530 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -194.085 Base-Backbone interact. energy: -2.406 local terms energy: -217.274007 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -736.005234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.005234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.205234 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -159.138 Base-Backbone interact. energy: -2.610 local terms energy: -214.349561 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1009.525773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.525773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.525773 (E_RNA) where: Base-Base interactions energy: -604.580 where: short stacking energy: -276.210 Base-Backbone interact. energy: -0.253 local terms energy: -269.692666 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1007.017879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.017879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.017879 (E_RNA) where: Base-Base interactions energy: -589.396 where: short stacking energy: -273.602 Base-Backbone interact. energy: -0.077 local terms energy: -282.544864 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: -135.000 (S_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: 317 Temperature: 1.000000 Total energy: -939.491395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.491395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.691395 (E_RNA) where: Base-Base interactions energy: -537.652 where: short stacking energy: -235.633 Base-Backbone interact. energy: 1.481 local terms energy: -266.520577 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -903.954325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.954325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.954325 (E_RNA) where: Base-Base interactions energy: -535.726 where: short stacking energy: -204.900 Base-Backbone interact. energy: -0.856 local terms energy: -232.372412 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -857.717429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.717429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.517429 (E_RNA) where: Base-Base interactions energy: -488.270 where: short stacking energy: -204.145 Base-Backbone interact. energy: -0.583 local terms energy: -235.664366 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -834.060116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.060116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.260116 (E_RNA) where: Base-Base interactions energy: -465.909 where: short stacking energy: -189.191 Base-Backbone interact. energy: 0.306 local terms energy: -231.657979 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -836.203346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.203346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.803346 (E_RNA) where: Base-Base interactions energy: -491.423 where: short stacking energy: -207.759 Base-Backbone interact. energy: -0.395 local terms energy: -212.985558 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -830.047024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.047024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.247024 (E_RNA) where: Base-Base interactions energy: -475.089 where: short stacking energy: -202.990 Base-Backbone interact. energy: -0.102 local terms energy: -218.056206 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -780.853410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.853410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.653410 (E_RNA) where: Base-Base interactions energy: -450.206 where: short stacking energy: -196.218 Base-Backbone interact. energy: 0.355 local terms energy: -197.801678 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -742.051647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.051647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.851647 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -185.444 Base-Backbone interact. energy: -0.104 local terms energy: -200.295159 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1018.605996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.605996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.605996 (E_RNA) where: Base-Base interactions energy: -587.659 where: short stacking energy: -280.569 Base-Backbone interact. energy: -0.578 local terms energy: -295.369702 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -79.797 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -991.363020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.363020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.563020 (E_RNA) where: Base-Base interactions energy: -564.602 where: short stacking energy: -259.540 Base-Backbone interact. energy: -1.105 local terms energy: -288.856401 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -946.201219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.201219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.401219 (E_RNA) where: Base-Base interactions energy: -535.260 where: short stacking energy: -250.494 Base-Backbone interact. energy: -0.484 local terms energy: -273.656960 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -921.348383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.348383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.148383 (E_RNA) where: Base-Base interactions energy: -535.528 where: short stacking energy: -218.157 Base-Backbone interact. energy: -1.904 local terms energy: -250.715910 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -861.068068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.068068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.068068 (E_RNA) where: Base-Base interactions energy: -482.886 where: short stacking energy: -225.184 Base-Backbone interact. energy: 1.067 local terms energy: -244.249000 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -57.773 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -873.208686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.208686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.008686 (E_RNA) where: Base-Base interactions energy: -504.322 where: short stacking energy: -216.355 Base-Backbone interact. energy: -0.974 local terms energy: -234.712638 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -835.706380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.706380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.706380 (E_RNA) where: Base-Base interactions energy: -470.810 where: short stacking energy: -191.761 Base-Backbone interact. energy: 0.509 local terms energy: -230.404661 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: -135.000 (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: 318 Temperature: 1.250000 Total energy: -805.247613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.247613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.847613 (E_RNA) where: Base-Base interactions energy: -456.117 where: short stacking energy: -186.457 Base-Backbone interact. energy: -1.312 local terms energy: -216.419185 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -778.899250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.899250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.499250 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -179.524 Base-Backbone interact. energy: 0.122 local terms energy: -210.013838 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -748.830406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.830406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.430406 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.452 local terms energy: -191.247319 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1006.651161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.651161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.851161 (E_RNA) where: Base-Base interactions energy: -590.701 where: short stacking energy: -257.464 Base-Backbone interact. energy: -0.514 local terms energy: -278.635980 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -79.296 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -994.339677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.339677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.539677 (E_RNA) where: Base-Base interactions energy: -592.624 where: short stacking energy: -254.283 Base-Backbone interact. energy: 0.453 local terms energy: -265.368328 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -925.045429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.045429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.045429 (E_RNA) where: Base-Base interactions energy: -534.011 where: short stacking energy: -251.565 Base-Backbone interact. energy: 1.538 local terms energy: -257.572752 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -917.530772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.530772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.730772 (E_RNA) where: Base-Base interactions energy: -527.293 where: short stacking energy: -213.006 Base-Backbone interact. energy: -2.484 local terms energy: -250.954268 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -851.149329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.149329 (E_RNA) where: Base-Base interactions energy: -476.866 where: short stacking energy: -216.003 Base-Backbone interact. energy: -0.613 local terms energy: -238.670212 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -845.706929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.706929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.906929 (E_RNA) where: Base-Base interactions energy: -472.815 where: short stacking energy: -209.440 Base-Backbone interact. energy: -0.519 local terms energy: -235.572295 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -835.019108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.019108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.219108 (E_RNA) where: Base-Base interactions energy: -480.808 where: short stacking energy: -203.773 Base-Backbone interact. energy: -0.699 local terms energy: -216.711947 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -808.728978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.728978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.328978 (E_RNA) where: Base-Base interactions energy: -466.443 where: short stacking energy: -195.401 Base-Backbone interact. energy: 5.409 local terms energy: -216.294405 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -806.346562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.346562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.146562 (E_RNA) where: Base-Base interactions energy: -454.829 where: short stacking energy: -199.025 Base-Backbone interact. energy: -0.888 local terms energy: -217.430043 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -741.161870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.161870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.361870 (E_RNA) where: Base-Base interactions energy: -394.137 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.717 local terms energy: -209.508228 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1021.535825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.535825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.535825 (E_RNA) where: Base-Base interactions energy: -595.210 where: short stacking energy: -281.954 Base-Backbone interact. energy: -0.377 local terms energy: -290.949376 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -998.859234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.859234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.459234 (E_RNA) where: Base-Base interactions energy: -575.997 where: short stacking energy: -263.665 Base-Backbone interact. energy: -0.906 local terms energy: -290.557076 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -84.346 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -938.345910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.345910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.545910 (E_RNA) where: Base-Base interactions energy: -553.104 where: short stacking energy: -245.488 Base-Backbone interact. energy: -2.314 local terms energy: -246.127732 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -924.719873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.719873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.719873 (E_RNA) where: Base-Base interactions energy: -552.816 where: short stacking energy: -230.946 Base-Backbone interact. energy: 1.916 local terms energy: -238.820477 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -891.101962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.101962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.901962 (E_RNA) where: Base-Base interactions energy: -504.388 where: short stacking energy: -221.372 Base-Backbone interact. energy: -0.296 local terms energy: -253.217986 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -838.921097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.921097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.921097 (E_RNA) where: Base-Base interactions energy: -452.469 where: short stacking energy: -202.696 Base-Backbone interact. energy: -0.292 local terms energy: -251.160052 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -813.501931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.501931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.301931 (E_RNA) where: Base-Base interactions energy: -476.276 where: short stacking energy: -185.635 Base-Backbone interact. energy: 2.208 local terms energy: -206.234287 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: -133.200 (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: 320 Temperature: 1.250000 Total energy: -825.995581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.995581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.595581 (E_RNA) where: Base-Base interactions energy: -484.778 where: short stacking energy: -202.742 Base-Backbone interact. energy: 2.869 local terms energy: -212.686435 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -784.928592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.928592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.128592 (E_RNA) where: Base-Base interactions energy: -462.069 where: short stacking energy: -186.601 Base-Backbone interact. energy: -2.495 local terms energy: -183.564658 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -760.063520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.063520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.463520 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -169.647 Base-Backbone interact. energy: -1.256 local terms energy: -196.250972 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -990.301841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.301841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.301841 (E_RNA) where: Base-Base interactions energy: -580.679 where: short stacking energy: -243.962 Base-Backbone interact. energy: -3.266 local terms energy: -271.356265 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -985.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.687761 (E_RNA) where: Base-Base interactions energy: -573.760 where: short stacking energy: -260.664 Base-Backbone interact. energy: -1.934 local terms energy: -276.994057 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -76.154 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -933.600329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.600329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.800329 (E_RNA) where: Base-Base interactions energy: -542.327 where: short stacking energy: -243.701 Base-Backbone interact. energy: -0.805 local terms energy: -253.667917 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -905.318687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.318687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.518687 (E_RNA) where: Base-Base interactions energy: -537.008 where: short stacking energy: -216.315 Base-Backbone interact. energy: -2.516 local terms energy: -228.994370 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -53.971 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -889.439703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.439703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.239703 (E_RNA) where: Base-Base interactions energy: -502.118 where: short stacking energy: -216.590 Base-Backbone interact. energy: -0.611 local terms energy: -253.509929 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -873.655472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.655472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.855472 (E_RNA) where: Base-Base interactions energy: -495.693 where: short stacking energy: -230.025 Base-Backbone interact. energy: -0.547 local terms energy: -240.614813 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -816.250383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.250383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.250383 (E_RNA) where: Base-Base interactions energy: -455.669 where: short stacking energy: -181.944 Base-Backbone interact. energy: -0.717 local terms energy: -224.864285 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -814.719106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.719106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.719106 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -190.106 Base-Backbone interact. energy: -0.945 local terms energy: -231.511778 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -804.803034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.803034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.003034 (E_RNA) where: Base-Base interactions energy: -461.349 where: short stacking energy: -192.111 Base-Backbone interact. energy: -1.244 local terms energy: -205.410068 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -748.516212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.516212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.516212 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.999 local terms energy: -175.656802 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: -135.000 (S_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: 322 Temperature: 0.900000 Total energy: -1020.532663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.532663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.732663 (E_RNA) where: Base-Base interactions energy: -594.895 where: short stacking energy: -285.175 Base-Backbone interact. energy: -0.161 local terms energy: -288.675896 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1017.172706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.172706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.372706 (E_RNA) where: Base-Base interactions energy: -612.806 where: short stacking energy: -265.570 Base-Backbone interact. energy: -0.252 local terms energy: -267.314353 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -71.381 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -952.847416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.847416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.847416 (E_RNA) where: Base-Base interactions energy: -549.336 where: short stacking energy: -241.976 Base-Backbone interact. energy: -0.246 local terms energy: -268.265112 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -910.410923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.410923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.410923 (E_RNA) where: Base-Base interactions energy: -544.361 where: short stacking energy: -229.714 Base-Backbone interact. energy: -0.940 local terms energy: -230.110005 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -900.438207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.038207 (E_RNA) where: Base-Base interactions energy: -508.291 where: short stacking energy: -232.319 Base-Backbone interact. energy: -0.477 local terms energy: -260.270010 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -843.408807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.408807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.208807 (E_RNA) where: Base-Base interactions energy: -477.011 where: short stacking energy: -204.127 Base-Backbone interact. energy: -0.367 local terms energy: -232.830845 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -843.023244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.023244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.223244 (E_RNA) where: Base-Base interactions energy: -477.185 where: short stacking energy: -198.055 Base-Backbone interact. energy: 0.687 local terms energy: -229.725267 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -808.616760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.616760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.816760 (E_RNA) where: Base-Base interactions energy: -461.021 where: short stacking energy: -192.363 Base-Backbone interact. energy: -1.044 local terms energy: -209.751446 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -775.811085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.811085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.011085 (E_RNA) where: Base-Base interactions energy: -444.636 where: short stacking energy: -176.659 Base-Backbone interact. energy: -0.290 local terms energy: -194.085659 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -761.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.387850 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -163.684 Base-Backbone interact. energy: 0.462 local terms energy: -188.806821 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: -135.000 (S_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: 323 Temperature: 0.900000 Total energy: -1027.602943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.602943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.802943 (E_RNA) where: Base-Base interactions energy: -596.944 where: short stacking energy: -265.600 Base-Backbone interact. energy: 1.341 local terms energy: -295.200531 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -82.194 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -989.762379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.762379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.562379 (E_RNA) where: Base-Base interactions energy: -578.593 where: short stacking energy: -255.273 Base-Backbone interact. energy: -0.636 local terms energy: -277.333669 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -962.980473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.980473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.180473 (E_RNA) where: Base-Base interactions energy: -559.337 where: short stacking energy: -250.668 Base-Backbone interact. energy: -0.232 local terms energy: -266.611111 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -66.379 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -916.451437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.451437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.251437 (E_RNA) where: Base-Base interactions energy: -529.180 where: short stacking energy: -229.151 Base-Backbone interact. energy: -1.734 local terms energy: -252.336630 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -65.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -892.452316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.452316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.252316 (E_RNA) where: Base-Base interactions energy: -507.040 where: short stacking energy: -235.126 Base-Backbone interact. energy: -1.282 local terms energy: -250.929831 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -854.278044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.278044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.078044 (E_RNA) where: Base-Base interactions energy: -481.742 where: short stacking energy: -211.003 Base-Backbone interact. energy: -0.824 local terms energy: -238.511848 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -831.479207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.479207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.279207 (E_RNA) where: Base-Base interactions energy: -468.204 where: short stacking energy: -206.951 Base-Backbone interact. energy: -1.050 local terms energy: -229.025668 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -807.944009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.944009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.144009 (E_RNA) where: Base-Base interactions energy: -459.383 where: short stacking energy: -199.933 Base-Backbone interact. energy: -0.683 local terms energy: -211.078478 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -760.613480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.613480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.013480 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.015 local terms energy: -193.246490 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -774.955579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.955579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.955579 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -168.099 Base-Backbone interact. energy: -1.346 local terms energy: -196.424126 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: -135.000 (S_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: 324 Temperature: 0.900000 Total energy: -1009.697184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.697184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.497184 (E_RNA) where: Base-Base interactions energy: -598.817 where: short stacking energy: -269.595 Base-Backbone interact. energy: -0.354 local terms energy: -277.326127 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -982.408369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.408369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.608369 (E_RNA) where: Base-Base interactions energy: -571.583 where: short stacking energy: -247.461 Base-Backbone interact. energy: -1.572 local terms energy: -272.453207 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -937.870762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.870762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.670762 (E_RNA) where: Base-Base interactions energy: -551.367 where: short stacking energy: -249.757 Base-Backbone interact. energy: -1.010 local terms energy: -252.294225 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -905.829677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.829677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.029677 (E_RNA) where: Base-Base interactions energy: -507.842 where: short stacking energy: -213.191 Base-Backbone interact. energy: -1.318 local terms energy: -259.869734 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -883.447465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.447465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.247465 (E_RNA) where: Base-Base interactions energy: -504.846 where: short stacking energy: -223.844 Base-Backbone interact. energy: -1.319 local terms energy: -244.082456 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -869.015257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.015257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.015257 (E_RNA) where: Base-Base interactions energy: -482.384 where: short stacking energy: -210.882 Base-Backbone interact. energy: -0.291 local terms energy: -251.340372 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -858.001772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.001772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.601772 (E_RNA) where: Base-Base interactions energy: -498.874 where: short stacking energy: -234.356 Base-Backbone interact. energy: -0.490 local terms energy: -227.237931 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -806.046924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.046924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.246924 (E_RNA) where: Base-Base interactions energy: -477.537 where: short stacking energy: -210.068 Base-Backbone interact. energy: 2.654 local terms energy: -194.363753 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: -136.800 (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: 324 Temperature: 1.300000 Total energy: -801.409660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.409660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.609660 (E_RNA) where: Base-Base interactions energy: -466.931 where: short stacking energy: -194.656 Base-Backbone interact. energy: -0.542 local terms energy: -206.136386 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -750.145416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.145416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.345416 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -159.504 Base-Backbone interact. energy: -1.155 local terms energy: -203.143658 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -999.200545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.200545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.200545 (E_RNA) where: Base-Base interactions energy: -592.253 where: short stacking energy: -274.059 Base-Backbone interact. energy: -0.292 local terms energy: -271.655646 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -981.203642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.203642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.403642 (E_RNA) where: Base-Base interactions energy: -581.265 where: short stacking energy: -258.796 Base-Backbone interact. energy: 0.969 local terms energy: -264.107038 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -960.660676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.660676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.860676 (E_RNA) where: Base-Base interactions energy: -558.624 where: short stacking energy: -266.667 Base-Backbone interact. energy: -1.398 local terms energy: -263.838969 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -79.057 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -886.771374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.771374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.971374 (E_RNA) where: Base-Base interactions energy: -498.982 where: short stacking energy: -216.180 Base-Backbone interact. energy: 0.384 local terms energy: -251.373493 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -900.040075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.040075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.440075 (E_RNA) where: Base-Base interactions energy: -525.429 where: short stacking energy: -230.123 Base-Backbone interact. energy: -0.869 local terms energy: -244.142590 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -862.173738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.173738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.173738 (E_RNA) where: Base-Base interactions energy: -499.755 where: short stacking energy: -227.006 Base-Backbone interact. energy: 0.154 local terms energy: -227.573282 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -846.440543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.440543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.640543 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -225.114 Base-Backbone interact. energy: -0.620 local terms energy: -220.028504 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -837.594179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.594179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.594179 (E_RNA) where: Base-Base interactions energy: -470.532 where: short stacking energy: -204.422 Base-Backbone interact. energy: -0.816 local terms energy: -231.246179 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -747.892319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.892319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.692319 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -170.358 Base-Backbone interact. energy: 0.913 local terms energy: -194.354037 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -722.200200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.200200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400200 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -156.568 Base-Backbone interact. energy: 0.416 local terms energy: -202.799998 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1052.716163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.716163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.716163 (E_RNA) where: Base-Base interactions energy: -615.411 where: short stacking energy: -290.700 Base-Backbone interact. energy: -1.943 local terms energy: -300.362317 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -90.704 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -998.421800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.421800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.021800 (E_RNA) where: Base-Base interactions energy: -583.120 where: short stacking energy: -273.407 Base-Backbone interact. energy: -1.645 local terms energy: -282.256494 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -954.722016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.722016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.522016 (E_RNA) where: Base-Base interactions energy: -559.083 where: short stacking energy: -254.667 Base-Backbone interact. energy: -0.877 local terms energy: -261.561758 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -67.772 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -899.494971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.494971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.494971 (E_RNA) where: Base-Base interactions energy: -508.916 where: short stacking energy: -240.693 Base-Backbone interact. energy: -1.272 local terms energy: -254.307686 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -899.365311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.365311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.565311 (E_RNA) where: Base-Base interactions energy: -520.497 where: short stacking energy: -232.883 Base-Backbone interact. energy: 0.904 local terms energy: -242.972084 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -866.876853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.876853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.076853 (E_RNA) where: Base-Base interactions energy: -484.846 where: short stacking energy: -225.289 Base-Backbone interact. energy: -0.602 local terms energy: -244.629134 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -825.925717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.925717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.125717 (E_RNA) where: Base-Base interactions energy: -468.750 where: short stacking energy: -194.617 Base-Backbone interact. energy: -1.430 local terms energy: -218.945115 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -805.199929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.199929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.999929 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -183.185 Base-Backbone interact. energy: -0.364 local terms energy: -228.752096 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -764.773850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.773850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.373850 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -177.204 Base-Backbone interact. energy: 2.322 local terms energy: -212.879168 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -734.637483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.637483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.437483 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -165.843 Base-Backbone interact. energy: -1.041 local terms energy: -202.844404 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1036.184081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.184081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.384081 (E_RNA) where: Base-Base interactions energy: -609.165 where: short stacking energy: -286.426 Base-Backbone interact. energy: -1.737 local terms energy: -288.481849 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -997.317323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.317323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.117323 (E_RNA) where: Base-Base interactions energy: -578.297 where: short stacking energy: -269.706 Base-Backbone interact. energy: -0.711 local terms energy: -285.108609 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -944.532629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.532629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.732629 (E_RNA) where: Base-Base interactions energy: -552.494 where: short stacking energy: -258.636 Base-Backbone interact. energy: -1.254 local terms energy: -253.984302 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -911.860172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.860172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.860172 (E_RNA) where: Base-Base interactions energy: -532.500 where: short stacking energy: -230.315 Base-Backbone interact. energy: -0.369 local terms energy: -243.991182 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -866.678705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.678705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.878705 (E_RNA) where: Base-Base interactions energy: -501.851 where: short stacking energy: -228.889 Base-Backbone interact. energy: -1.382 local terms energy: -226.646288 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -849.172444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.172444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.172444 (E_RNA) where: Base-Base interactions energy: -471.681 where: short stacking energy: -204.981 Base-Backbone interact. energy: 2.216 local terms energy: -244.707977 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -56.350 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -825.873088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.873088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.873088 (E_RNA) where: Base-Base interactions energy: -457.175 where: short stacking energy: -182.174 Base-Backbone interact. energy: -0.554 local terms energy: -233.144679 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -781.306733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.306733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.306733 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -171.554 Base-Backbone interact. energy: 0.776 local terms energy: -206.880886 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -784.946235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.946235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.146235 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -186.737 Base-Backbone interact. energy: -0.801 local terms energy: -216.223778 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -723.287124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.287124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887124 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.252 local terms energy: -184.341431 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1038.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.108262 (E_RNA) where: Base-Base interactions energy: -616.360 where: short stacking energy: -290.959 Base-Backbone interact. energy: -2.442 local terms energy: -284.306654 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -986.407226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.407226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.207226 (E_RNA) where: Base-Base interactions energy: -564.416 where: short stacking energy: -244.137 Base-Backbone interact. energy: -0.905 local terms energy: -287.885364 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -937.580203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.580203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.780203 (E_RNA) where: Base-Base interactions energy: -539.957 where: short stacking energy: -240.736 Base-Backbone interact. energy: -1.114 local terms energy: -259.709057 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -908.146349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.146349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.346349 (E_RNA) where: Base-Base interactions energy: -525.156 where: short stacking energy: -255.019 Base-Backbone interact. energy: -0.247 local terms energy: -245.942853 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -866.371214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.371214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.371214 (E_RNA) where: Base-Base interactions energy: -481.510 where: short stacking energy: -206.326 Base-Backbone interact. energy: -1.083 local terms energy: -248.778504 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -852.510896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.510896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.510896 (E_RNA) where: Base-Base interactions energy: -477.957 where: short stacking energy: -207.972 Base-Backbone interact. energy: 0.370 local terms energy: -239.923309 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -816.840083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.840083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.440083 (E_RNA) where: Base-Base interactions energy: -461.051 where: short stacking energy: -188.750 Base-Backbone interact. energy: -0.650 local terms energy: -223.738493 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -779.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.624162 (E_RNA) where: Base-Base interactions energy: -450.649 where: short stacking energy: -189.638 Base-Backbone interact. energy: -0.501 local terms energy: -195.474214 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -773.420278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.420278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.420278 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -187.314 Base-Backbone interact. energy: -0.077 local terms energy: -205.728285 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: -126.000 (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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -785.678063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.678063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.278063 (E_RNA) where: Base-Base interactions energy: -454.315 where: short stacking energy: -194.857 Base-Backbone interact. energy: -0.384 local terms energy: -199.579184 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1034.340501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.340501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.340501 (E_RNA) where: Base-Base interactions energy: -604.143 where: short stacking energy: -274.780 Base-Backbone interact. energy: -0.954 local terms energy: -294.244113 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -83.034 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -995.017756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.017756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.217756 (E_RNA) where: Base-Base interactions energy: -586.588 where: short stacking energy: -268.127 Base-Backbone interact. energy: -0.466 local terms energy: -271.163810 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -950.723191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.723191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.923191 (E_RNA) where: Base-Base interactions energy: -552.475 where: short stacking energy: -228.894 Base-Backbone interact. energy: -1.958 local terms energy: -259.490358 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -889.818614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.818614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.018614 (E_RNA) where: Base-Base interactions energy: -507.400 where: short stacking energy: -211.637 Base-Backbone interact. energy: -2.350 local terms energy: -243.268236 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -893.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.813524 (E_RNA) where: Base-Base interactions energy: -508.008 where: short stacking energy: -233.612 Base-Backbone interact. energy: 0.124 local terms energy: -248.930448 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -853.964311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.964311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.164311 (E_RNA) where: Base-Base interactions energy: -479.179 where: short stacking energy: -207.737 Base-Backbone interact. energy: -0.565 local terms energy: -237.421196 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -829.272155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.272155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.272155 (E_RNA) where: Base-Base interactions energy: -468.397 where: short stacking energy: -199.856 Base-Backbone interact. energy: -1.024 local terms energy: -224.851100 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -791.983714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.983714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.783714 (E_RNA) where: Base-Base interactions energy: -453.075 where: short stacking energy: -182.118 Base-Backbone interact. energy: 1.675 local terms energy: -207.384603 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -783.884332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.884332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.684332 (E_RNA) where: Base-Base interactions energy: -448.254 where: short stacking energy: -180.772 Base-Backbone interact. energy: -0.934 local terms energy: -201.496271 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -784.996748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.996748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.396748 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -188.495 Base-Backbone interact. energy: 0.681 local terms energy: -212.814753 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1029.210606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.210606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.410606 (E_RNA) where: Base-Base interactions energy: -602.184 where: short stacking energy: -263.005 Base-Backbone interact. energy: -0.625 local terms energy: -289.601565 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -78.060 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1021.709806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.709806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.709806 (E_RNA) where: Base-Base interactions energy: -602.898 where: short stacking energy: -279.157 Base-Backbone interact. energy: -1.977 local terms energy: -281.835586 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: -135.000 (S_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: 330 Temperature: 1.000000 Total energy: -940.717318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.717318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.717318 (E_RNA) where: Base-Base interactions energy: -557.114 where: short stacking energy: -227.730 Base-Backbone interact. energy: -2.099 local terms energy: -246.505119 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: -135.000 (S_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: 330 Temperature: 1.050000 Total energy: -866.770376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.770376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.770376 (E_RNA) where: Base-Base interactions energy: -508.083 where: short stacking energy: -219.145 Base-Backbone interact. energy: 2.802 local terms energy: -226.489548 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -904.369263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.369263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.369263 (E_RNA) where: Base-Base interactions energy: -497.819 where: short stacking energy: -222.533 Base-Backbone interact. energy: -0.769 local terms energy: -270.782045 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -870.073793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.073793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.273793 (E_RNA) where: Base-Base interactions energy: -486.948 where: short stacking energy: -218.974 Base-Backbone interact. energy: -1.570 local terms energy: -244.755864 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -831.829728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.629728 (E_RNA) where: Base-Base interactions energy: -461.336 where: short stacking energy: -212.915 Base-Backbone interact. energy: 0.014 local terms energy: -237.308066 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -792.707192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.707192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.707192 (E_RNA) where: Base-Base interactions energy: -458.557 where: short stacking energy: -199.997 Base-Backbone interact. energy: 1.503 local terms energy: -200.653494 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -830.922088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.922088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.522088 (E_RNA) where: Base-Base interactions energy: -465.005 where: short stacking energy: -206.874 Base-Backbone interact. energy: 1.406 local terms energy: -235.922341 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -761.911158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.911158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.111158 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -169.661 Base-Backbone interact. energy: -1.666 local terms energy: -180.050349 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1009.232097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.232097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.832097 (E_RNA) where: Base-Base interactions energy: -585.508 where: short stacking energy: -272.890 Base-Backbone interact. energy: -1.462 local terms energy: -290.861715 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -977.946090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.946090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.146090 (E_RNA) where: Base-Base interactions energy: -576.041 where: short stacking energy: -237.547 Base-Backbone interact. energy: -1.037 local terms energy: -264.067276 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -70.029 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -987.041459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.041459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.241459 (E_RNA) where: Base-Base interactions energy: -576.770 where: short stacking energy: -258.014 Base-Backbone interact. energy: -1.194 local terms energy: -272.276665 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -80.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -936.747726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.747726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.747726 (E_RNA) where: Base-Base interactions energy: -545.584 where: short stacking energy: -234.436 Base-Backbone interact. energy: -1.421 local terms energy: -254.742323 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -886.599038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.599038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.599038 (E_RNA) where: Base-Base interactions energy: -522.833 where: short stacking energy: -224.610 Base-Backbone interact. energy: -0.866 local terms energy: -227.899931 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -852.287205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.287205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.487205 (E_RNA) where: Base-Base interactions energy: -464.763 where: short stacking energy: -203.763 Base-Backbone interact. energy: -0.394 local terms energy: -250.329351 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -824.345558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.345558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.545558 (E_RNA) where: Base-Base interactions energy: -475.096 where: short stacking energy: -214.988 Base-Backbone interact. energy: -0.646 local terms energy: -211.803812 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -805.345780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.345780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.345780 (E_RNA) where: Base-Base interactions energy: -460.656 where: short stacking energy: -190.601 Base-Backbone interact. energy: 1.757 local terms energy: -211.447045 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -774.366032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.366032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.366032 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -185.667 Base-Backbone interact. energy: -0.414 local terms energy: -189.805567 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -759.643419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.643419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.043419 (E_RNA) where: Base-Base interactions energy: -459.177 where: short stacking energy: -193.586 Base-Backbone interact. energy: 0.801 local terms energy: -171.666834 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1025.962116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.962116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.962116 (E_RNA) where: Base-Base interactions energy: -609.226 where: short stacking energy: -268.926 Base-Backbone interact. energy: -1.023 local terms energy: -280.713548 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -988.706194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.706194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.706194 (E_RNA) where: Base-Base interactions energy: -597.719 where: short stacking energy: -248.693 Base-Backbone interact. energy: -2.629 local terms energy: -253.358204 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -995.050541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.050541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.250541 (E_RNA) where: Base-Base interactions energy: -584.061 where: short stacking energy: -250.538 Base-Backbone interact. energy: -0.453 local terms energy: -273.737137 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -923.265506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.265506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.265506 (E_RNA) where: Base-Base interactions energy: -522.284 where: short stacking energy: -235.802 Base-Backbone interact. energy: -0.396 local terms energy: -265.585511 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -72.118 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -870.532770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.532770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.332770 (E_RNA) where: Base-Base interactions energy: -522.253 where: short stacking energy: -216.837 Base-Backbone interact. energy: -1.115 local terms energy: -213.964523 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -857.027190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.027190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.027190 (E_RNA) where: Base-Base interactions energy: -493.987 where: short stacking energy: -231.708 Base-Backbone interact. energy: 0.080 local terms energy: -228.120432 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -828.320337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.320337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.120337 (E_RNA) where: Base-Base interactions energy: -472.769 where: short stacking energy: -196.364 Base-Backbone interact. energy: -0.288 local terms energy: -222.063991 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -787.186782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.186782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.186782 (E_RNA) where: Base-Base interactions energy: -486.032 where: short stacking energy: -199.644 Base-Backbone interact. energy: -1.360 local terms energy: -164.795429 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -795.922415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.922415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.722415 (E_RNA) where: Base-Base interactions energy: -456.570 where: short stacking energy: -188.643 Base-Backbone interact. energy: -0.142 local terms energy: -206.010448 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -752.378537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.378537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.978537 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -159.414 Base-Backbone interact. energy: -1.375 local terms energy: -192.639278 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1019.291273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.291273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.491273 (E_RNA) where: Base-Base interactions energy: -606.171 where: short stacking energy: -270.799 Base-Backbone interact. energy: -0.982 local terms energy: -275.339032 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -76.125 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -992.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.831901 (E_RNA) where: Base-Base interactions energy: -595.064 where: short stacking energy: -250.740 Base-Backbone interact. energy: -2.576 local terms energy: -258.192045 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -71.983 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -991.358815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.358815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.558815 (E_RNA) where: Base-Base interactions energy: -581.175 where: short stacking energy: -264.256 Base-Backbone interact. energy: -0.993 local terms energy: -272.390989 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -76.670 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -925.813112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.813112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.013112 (E_RNA) where: Base-Base interactions energy: -538.638 where: short stacking energy: -247.980 Base-Backbone interact. energy: 0.161 local terms energy: -250.535552 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -882.100551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.100551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.100551 (E_RNA) where: Base-Base interactions energy: -529.448 where: short stacking energy: -233.273 Base-Backbone interact. energy: -0.173 local terms energy: -217.479507 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -63.418 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -852.809630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.809630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.809630 (E_RNA) where: Base-Base interactions energy: -504.058 where: short stacking energy: -201.416 Base-Backbone interact. energy: 0.198 local terms energy: -213.949767 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -831.833563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.833563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.433563 (E_RNA) where: Base-Base interactions energy: -477.081 where: short stacking energy: -221.920 Base-Backbone interact. energy: -0.977 local terms energy: -222.375261 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -819.726203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.726203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.326203 (E_RNA) where: Base-Base interactions energy: -478.283 where: short stacking energy: -197.618 Base-Backbone interact. energy: -0.716 local terms energy: -209.326819 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -784.577497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.577497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.777497 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -189.117 Base-Backbone interact. energy: -0.156 local terms energy: -206.150667 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -750.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.944208 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -171.689 Base-Backbone interact. energy: 4.981 local terms energy: -200.610479 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1012.652440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.652440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.852440 (E_RNA) where: Base-Base interactions energy: -597.749 where: short stacking energy: -270.403 Base-Backbone interact. energy: 0.477 local terms energy: -278.580518 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -75.850 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -990.649210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.649210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.649210 (E_RNA) where: Base-Base interactions energy: -580.382 where: short stacking energy: -248.568 Base-Backbone interact. energy: -2.024 local terms energy: -273.243271 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: -135.000 (S_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: 334 Temperature: 1.000000 Total energy: -981.750220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.750220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.750220 (E_RNA) where: Base-Base interactions energy: -573.603 where: short stacking energy: -262.323 Base-Backbone interact. energy: -0.633 local terms energy: -272.514656 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: -135.000 (S_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: 334 Temperature: 1.050000 Total energy: -921.991590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.991590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.191590 (E_RNA) where: Base-Base interactions energy: -529.432 where: short stacking energy: -239.624 Base-Backbone interact. energy: -0.495 local terms energy: -255.263832 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -887.232800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.232800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.432800 (E_RNA) where: Base-Base interactions energy: -510.320 where: short stacking energy: -221.919 Base-Backbone interact. energy: -0.430 local terms energy: -239.682357 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -57.550 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -879.048669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.048669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.248669 (E_RNA) where: Base-Base interactions energy: -521.942 where: short stacking energy: -211.020 Base-Backbone interact. energy: 0.277 local terms energy: -220.583704 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -837.506560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.506560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.706560 (E_RNA) where: Base-Base interactions energy: -483.177 where: short stacking energy: -199.480 Base-Backbone interact. energy: -0.727 local terms energy: -216.802308 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -838.568340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.568340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.768340 (E_RNA) where: Base-Base interactions energy: -479.408 where: short stacking energy: -211.284 Base-Backbone interact. energy: 0.638 local terms energy: -222.998600 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: -136.800 (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: 334 Temperature: 1.300000 Total energy: -773.879275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.879275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.479275 (E_RNA) where: Base-Base interactions energy: -458.744 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.555 local terms energy: -183.179386 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -792.228532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.228532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.428532 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -179.453 Base-Backbone interact. energy: 1.052 local terms energy: -209.530581 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1021.063447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.063447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.263447 (E_RNA) where: Base-Base interactions energy: -598.113 where: short stacking energy: -274.872 Base-Backbone interact. energy: -0.983 local terms energy: -285.167337 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -963.189316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.189316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.389316 (E_RNA) where: Base-Base interactions energy: -585.116 where: short stacking energy: -232.995 Base-Backbone interact. energy: 1.964 local terms energy: -243.237250 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -981.167486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.167486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.367486 (E_RNA) where: Base-Base interactions energy: -571.990 where: short stacking energy: -268.790 Base-Backbone interact. energy: -0.691 local terms energy: -271.686892 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -82.394 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -957.407004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.407004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.407004 (E_RNA) where: Base-Base interactions energy: -542.315 where: short stacking energy: -264.836 Base-Backbone interact. energy: -0.817 local terms energy: -279.274952 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -80.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -892.096311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.096311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.096311 (E_RNA) where: Base-Base interactions energy: -530.369 where: short stacking energy: -227.416 Base-Backbone interact. energy: 1.718 local terms energy: -228.445500 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -852.546579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.546579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.746579 (E_RNA) where: Base-Base interactions energy: -492.975 where: short stacking energy: -194.947 Base-Backbone interact. energy: 0.429 local terms energy: -223.200475 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -828.494792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.494792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.294792 (E_RNA) where: Base-Base interactions energy: -469.179 where: short stacking energy: -196.950 Base-Backbone interact. energy: -0.963 local terms energy: -225.153216 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -771.082171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.082171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.282171 (E_RNA) where: Base-Base interactions energy: -439.549 where: short stacking energy: -166.782 Base-Backbone interact. energy: -1.004 local terms energy: -193.729273 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -801.698543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.698543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.498543 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -203.237 Base-Backbone interact. energy: -1.820 local terms energy: -219.497965 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -761.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.429344 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -161.194 Base-Backbone interact. energy: 0.315 local terms energy: -204.676923 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1012.253724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.253724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.253724 (E_RNA) where: Base-Base interactions energy: -600.237 where: short stacking energy: -270.520 Base-Backbone interact. energy: 0.150 local terms energy: -277.167047 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -74.833 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -977.472908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.472908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.672908 (E_RNA) where: Base-Base interactions energy: -584.423 where: short stacking energy: -246.274 Base-Backbone interact. energy: -2.017 local terms energy: -254.232944 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -972.138458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.138458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.338458 (E_RNA) where: Base-Base interactions energy: -564.554 where: short stacking energy: -243.689 Base-Backbone interact. energy: -0.635 local terms energy: -270.148759 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -78.214 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -948.952505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.952505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.952505 (E_RNA) where: Base-Base interactions energy: -542.796 where: short stacking energy: -253.134 Base-Backbone interact. energy: -0.694 local terms energy: -270.461592 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -81.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -916.045639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.045639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.045639 (E_RNA) where: Base-Base interactions energy: -551.678 where: short stacking energy: -224.681 Base-Backbone interact. energy: -0.870 local terms energy: -228.497864 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -872.111548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.111548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.311548 (E_RNA) where: Base-Base interactions energy: -493.791 where: short stacking energy: -227.034 Base-Backbone interact. energy: 1.628 local terms energy: -243.147888 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -63.227 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -831.258167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.258167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.458167 (E_RNA) where: Base-Base interactions energy: -472.027 where: short stacking energy: -206.913 Base-Backbone interact. energy: -0.691 local terms energy: -221.739529 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -820.308301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.308301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.708301 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -206.185 Base-Backbone interact. energy: -0.383 local terms energy: -237.070303 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -783.524238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.524238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.324238 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -183.789 Base-Backbone interact. energy: -0.924 local terms energy: -208.529504 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -787.953874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.953874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.953874 (E_RNA) where: Base-Base interactions energy: -458.339 where: short stacking energy: -183.824 Base-Backbone interact. energy: -1.096 local terms energy: -193.519527 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1003.119239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.119239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.319239 (E_RNA) where: Base-Base interactions energy: -591.506 where: short stacking energy: -258.896 Base-Backbone interact. energy: 0.996 local terms energy: -275.809428 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -997.572718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.572718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.772718 (E_RNA) where: Base-Base interactions energy: -607.952 where: short stacking energy: -247.134 Base-Backbone interact. energy: -2.225 local terms energy: -250.595103 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -977.959830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.959830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.759830 (E_RNA) where: Base-Base interactions energy: -570.155 where: short stacking energy: -260.284 Base-Backbone interact. energy: -0.475 local terms energy: -274.129836 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -957.231770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.231770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.231770 (E_RNA) where: Base-Base interactions energy: -548.430 where: short stacking energy: -254.551 Base-Backbone interact. energy: -0.724 local terms energy: -273.077491 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -892.677580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.677580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.677580 (E_RNA) where: Base-Base interactions energy: -512.831 where: short stacking energy: -221.898 Base-Backbone interact. energy: -2.471 local terms energy: -242.375880 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -849.422239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.422239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.622239 (E_RNA) where: Base-Base interactions energy: -480.416 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.333 local terms energy: -231.872592 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -836.158943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.158943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.358943 (E_RNA) where: Base-Base interactions energy: -479.251 where: short stacking energy: -204.924 Base-Backbone interact. energy: -0.585 local terms energy: -219.523390 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -826.622302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.622302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.822302 (E_RNA) where: Base-Base interactions energy: -469.671 where: short stacking energy: -197.310 Base-Backbone interact. energy: 1.505 local terms energy: -221.656404 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: -136.800 (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: 337 Temperature: 1.300000 Total energy: -735.578075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.578075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778075 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.879 local terms energy: -186.369023 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -761.139761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.139761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.739761 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -186.085 Base-Backbone interact. energy: 0.331 local terms energy: -194.995950 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -998.259129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.259129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.259129 (E_RNA) where: Base-Base interactions energy: -580.485 where: short stacking energy: -276.308 Base-Backbone interact. energy: -1.147 local terms energy: -281.626895 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -79.206 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1014.596221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.596221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.596221 (E_RNA) where: Base-Base interactions energy: -614.726 where: short stacking energy: -248.860 Base-Backbone interact. energy: -1.967 local terms energy: -262.902944 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: -135.000 (S_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: 338 Temperature: 1.000000 Total energy: -968.529716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.529716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.529716 (E_RNA) where: Base-Base interactions energy: -558.647 where: short stacking energy: -256.042 Base-Backbone interact. energy: -1.205 local terms energy: -273.678568 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -972.506834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.506834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.506834 (E_RNA) where: Base-Base interactions energy: -568.593 where: short stacking energy: -252.455 Base-Backbone interact. energy: -0.229 local terms energy: -268.685143 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -73.455 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -885.679835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.679835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.479835 (E_RNA) where: Base-Base interactions energy: -521.026 where: short stacking energy: -218.691 Base-Backbone interact. energy: 1.046 local terms energy: -232.499942 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -850.827832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.827832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.627832 (E_RNA) where: Base-Base interactions energy: -496.396 where: short stacking energy: -210.339 Base-Backbone interact. energy: -0.717 local terms energy: -220.514583 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -827.589697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.589697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.789697 (E_RNA) where: Base-Base interactions energy: -455.681 where: short stacking energy: -190.420 Base-Backbone interact. energy: 0.156 local terms energy: -235.263870 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -809.842724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.842724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.842724 (E_RNA) where: Base-Base interactions energy: -446.839 where: short stacking energy: -198.635 Base-Backbone interact. energy: -0.384 local terms energy: -227.619544 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -783.878699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.878699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.078699 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.864 local terms energy: -202.891498 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -747.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.710860 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.980 local terms energy: -190.793924 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1023.943248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.943248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.143248 (E_RNA) where: Base-Base interactions energy: -590.404 where: short stacking energy: -273.681 Base-Backbone interact. energy: 0.345 local terms energy: -297.084052 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1022.992545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.992545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.792545 (E_RNA) where: Base-Base interactions energy: -617.077 where: short stacking energy: -250.530 Base-Backbone interact. energy: 2.082 local terms energy: -274.797208 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -77.586 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -957.770057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.770057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.970057 (E_RNA) where: Base-Base interactions energy: -555.210 where: short stacking energy: -250.276 Base-Backbone interact. energy: -0.475 local terms energy: -265.285105 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -956.786081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.786081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.786081 (E_RNA) where: Base-Base interactions energy: -574.760 where: short stacking energy: -265.406 Base-Backbone interact. energy: -0.808 local terms energy: -246.218086 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -83.792 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -902.306545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.306545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.306545 (E_RNA) where: Base-Base interactions energy: -518.546 where: short stacking energy: -225.544 Base-Backbone interact. energy: -1.920 local terms energy: -246.840904 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -874.327416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.327416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.127416 (E_RNA) where: Base-Base interactions energy: -499.079 where: short stacking energy: -221.325 Base-Backbone interact. energy: 0.236 local terms energy: -242.284807 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -850.007344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.007344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.207344 (E_RNA) where: Base-Base interactions energy: -489.054 where: short stacking energy: -209.597 Base-Backbone interact. energy: -1.202 local terms energy: -222.951419 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -801.716075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.716075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.716075 (E_RNA) where: Base-Base interactions energy: -468.696 where: short stacking energy: -184.450 Base-Backbone interact. energy: -2.140 local terms energy: -195.880147 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -791.411394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.411394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.411394 (E_RNA) where: Base-Base interactions energy: -457.006 where: short stacking energy: -184.525 Base-Backbone interact. energy: 2.276 local terms energy: -201.681680 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -54.324 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -727.889143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.889143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689143 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -160.383 Base-Backbone interact. energy: 1.211 local terms energy: -185.854805 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1014.422233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.422233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.422233 (E_RNA) where: Base-Base interactions energy: -594.188 where: short stacking energy: -269.180 Base-Backbone interact. energy: -0.822 local terms energy: -284.412384 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -998.363396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.363396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.563396 (E_RNA) where: Base-Base interactions energy: -594.267 where: short stacking energy: -255.495 Base-Backbone interact. energy: -1.428 local terms energy: -265.868198 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -76.712 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -992.188276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.188276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.388276 (E_RNA) where: Base-Base interactions energy: -580.625 where: short stacking energy: -281.392 Base-Backbone interact. energy: -0.144 local terms energy: -274.619560 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -83.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -945.862504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.862504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.062504 (E_RNA) where: Base-Base interactions energy: -550.983 where: short stacking energy: -245.772 Base-Backbone interact. energy: -0.764 local terms energy: -257.315843 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -899.921238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.921238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.121238 (E_RNA) where: Base-Base interactions energy: -498.644 where: short stacking energy: -213.921 Base-Backbone interact. energy: -0.712 local terms energy: -263.764529 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -858.736812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.736812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.936812 (E_RNA) where: Base-Base interactions energy: -500.667 where: short stacking energy: -213.939 Base-Backbone interact. energy: -1.003 local terms energy: -220.267000 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -817.724835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.724835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.724835 (E_RNA) where: Base-Base interactions energy: -464.202 where: short stacking energy: -187.229 Base-Backbone interact. energy: -0.072 local terms energy: -218.451076 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -820.530070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.530070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.130070 (E_RNA) where: Base-Base interactions energy: -471.781 where: short stacking energy: -178.541 Base-Backbone interact. energy: 0.462 local terms energy: -217.810633 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -788.693561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.693561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.293561 (E_RNA) where: Base-Base interactions energy: -458.632 where: short stacking energy: -188.528 Base-Backbone interact. energy: -0.596 local terms energy: -198.064740 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -755.549485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.549485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.549485 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -170.503 Base-Backbone interact. energy: 0.457 local terms energy: -198.414963 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1023.950562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.950562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.150562 (E_RNA) where: Base-Base interactions energy: -590.712 where: short stacking energy: -272.115 Base-Backbone interact. energy: -0.478 local terms energy: -295.960617 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -80.638 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -991.304302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.304302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.504302 (E_RNA) where: Base-Base interactions energy: -575.208 where: short stacking energy: -276.291 Base-Backbone interact. energy: -1.489 local terms energy: -277.806850 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -987.098532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.098532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.098532 (E_RNA) where: Base-Base interactions energy: -583.846 where: short stacking energy: -233.973 Base-Backbone interact. energy: -2.195 local terms energy: -266.057900 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -952.406243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.406243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.206243 (E_RNA) where: Base-Base interactions energy: -563.106 where: short stacking energy: -264.252 Base-Backbone interact. energy: -1.090 local terms energy: -255.010397 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -913.454409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.454409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.454409 (E_RNA) where: Base-Base interactions energy: -535.142 where: short stacking energy: -242.954 Base-Backbone interact. energy: -1.272 local terms energy: -242.040566 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -878.928867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.928867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.728867 (E_RNA) where: Base-Base interactions energy: -509.806 where: short stacking energy: -207.936 Base-Backbone interact. energy: -0.149 local terms energy: -235.774747 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -845.249000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.249000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.849000 (E_RNA) where: Base-Base interactions energy: -498.376 where: short stacking energy: -218.641 Base-Backbone interact. energy: -0.335 local terms energy: -215.137851 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: -131.400 (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: 341 Temperature: 1.250000 Total energy: -799.593461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.593461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.393461 (E_RNA) where: Base-Base interactions energy: -448.693 where: short stacking energy: -181.276 Base-Backbone interact. energy: -1.057 local terms energy: -216.643060 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -789.515194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.515194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.715194 (E_RNA) where: Base-Base interactions energy: -451.019 where: short stacking energy: -178.430 Base-Backbone interact. energy: -0.755 local terms energy: -200.941567 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -753.558229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.558229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.758229 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -169.765 Base-Backbone interact. energy: 1.007 local terms energy: -186.011633 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1003.250111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.250111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.850111 (E_RNA) where: Base-Base interactions energy: -587.139 where: short stacking energy: -258.885 Base-Backbone interact. energy: -0.931 local terms energy: -283.779763 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -74.228 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -993.853862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.853862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.053862 (E_RNA) where: Base-Base interactions energy: -586.795 where: short stacking energy: -274.362 Base-Backbone interact. energy: -0.891 local terms energy: -269.368234 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -75.583 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1007.754082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.754082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.954082 (E_RNA) where: Base-Base interactions energy: -602.549 where: short stacking energy: -257.056 Base-Backbone interact. energy: 0.451 local terms energy: -268.855586 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -961.998157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.998157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.198157 (E_RNA) where: Base-Base interactions energy: -564.623 where: short stacking energy: -251.894 Base-Backbone interact. energy: -0.391 local terms energy: -260.183724 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -64.112 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -77.174 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -913.893511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.893511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.893511 (E_RNA) where: Base-Base interactions energy: -528.671 where: short stacking energy: -231.933 Base-Backbone interact. energy: -1.654 local terms energy: -248.567828 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: -135.000 (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: 342 Temperature: 1.150000 Total energy: -872.744106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.744106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.744106 (E_RNA) where: Base-Base interactions energy: -490.587 where: short stacking energy: -203.663 Base-Backbone interact. energy: -2.226 local terms energy: -244.930660 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -855.501278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.501278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.501278 (E_RNA) where: Base-Base interactions energy: -474.070 where: short stacking energy: -213.153 Base-Backbone interact. energy: 1.899 local terms energy: -248.330621 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -814.819117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.819117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.619117 (E_RNA) where: Base-Base interactions energy: -458.952 where: short stacking energy: -181.349 Base-Backbone interact. energy: -0.448 local terms energy: -222.219235 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -788.071530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.071530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.271530 (E_RNA) where: Base-Base interactions energy: -444.899 where: short stacking energy: -171.766 Base-Backbone interact. energy: 0.066 local terms energy: -206.438198 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -758.071333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.071333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.871333 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -176.433 Base-Backbone interact. energy: -0.306 local terms energy: -202.131944 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1019.971191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.971191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.971191 (E_RNA) where: Base-Base interactions energy: -598.998 where: short stacking energy: -273.227 Base-Backbone interact. energy: 2.033 local terms energy: -288.006006 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -79.594 Dist. restrs. and SS energy: -135.000 (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: 343 Temperature: 0.950000 Total energy: -1008.095430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.095430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.095430 (E_RNA) where: Base-Base interactions energy: -598.799 where: short stacking energy: -272.308 Base-Backbone interact. energy: -1.354 local terms energy: -272.942096 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -79.708 Dist. restrs. and SS energy: -135.000 (S_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: 343 Temperature: 1.000000 Total energy: -986.739021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.739021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.539021 (E_RNA) where: Base-Base interactions energy: -597.524 where: short stacking energy: -244.484 Base-Backbone interact. energy: -0.770 local terms energy: -255.245387 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -76.876 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -951.792625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.792625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.992625 (E_RNA) where: Base-Base interactions energy: -554.743 where: short stacking energy: -250.802 Base-Backbone interact. energy: -0.829 local terms energy: -259.420928 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -908.325288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.325288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.325288 (E_RNA) where: Base-Base interactions energy: -531.469 where: short stacking energy: -237.125 Base-Backbone interact. energy: -0.353 local terms energy: -241.502814 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: -135.000 (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: 343 Temperature: 1.150000 Total energy: -888.340061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.340061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.140061 (E_RNA) where: Base-Base interactions energy: -500.222 where: short stacking energy: -216.279 Base-Backbone interact. energy: -1.019 local terms energy: -253.899530 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -63.534 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -833.713430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.713430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.313430 (E_RNA) where: Base-Base interactions energy: -467.343 where: short stacking energy: -208.897 Base-Backbone interact. energy: -1.974 local terms energy: -232.996481 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -793.586212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.586212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.586212 (E_RNA) where: Base-Base interactions energy: -451.311 where: short stacking energy: -189.288 Base-Backbone interact. energy: 0.319 local terms energy: -207.594683 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -774.373905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.373905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.173905 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.209 local terms energy: -213.924892 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -767.169444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.169444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.569444 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -186.790 Base-Backbone interact. energy: -0.712 local terms energy: -195.489684 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1051.382334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.382334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.382334 (E_RNA) where: Base-Base interactions energy: -622.881 where: short stacking energy: -298.407 Base-Backbone interact. energy: -0.176 local terms energy: -293.324798 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -86.601 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1015.858336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.858336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.058336 (E_RNA) where: Base-Base interactions energy: -613.655 where: short stacking energy: -267.687 Base-Backbone interact. energy: -0.295 local terms energy: -265.108648 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -964.026304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.826304 (E_RNA) where: Base-Base interactions energy: -578.119 where: short stacking energy: -249.334 Base-Backbone interact. energy: 1.416 local terms energy: -254.122971 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -956.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.852993 (E_RNA) where: Base-Base interactions energy: -553.589 where: short stacking energy: -243.907 Base-Backbone interact. energy: -1.799 local terms energy: -264.464877 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -75.420 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -904.168877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.168877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.168877 (E_RNA) where: Base-Base interactions energy: -528.733 where: short stacking energy: -243.593 Base-Backbone interact. energy: 0.819 local terms energy: -241.254560 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -66.921 Dist. restrs. and SS energy: -135.000 (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: 344 Temperature: 1.150000 Total energy: -892.355173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.355173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.155173 (E_RNA) where: Base-Base interactions energy: -505.761 where: short stacking energy: -217.211 Base-Backbone interact. energy: 0.763 local terms energy: -254.157156 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -843.844500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.844500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.844500 (E_RNA) where: Base-Base interactions energy: -451.274 where: short stacking energy: -195.086 Base-Backbone interact. energy: 1.222 local terms energy: -258.792457 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -789.381049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.381049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.581049 (E_RNA) where: Base-Base interactions energy: -465.212 where: short stacking energy: -197.566 Base-Backbone interact. energy: 0.535 local terms energy: -187.903902 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: -136.800 (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: 344 Temperature: 1.300000 Total energy: -755.041152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.041152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.041152 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.565 local terms energy: -182.558549 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -785.821532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.821532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.621532 (E_RNA) where: Base-Base interactions energy: -451.949 where: short stacking energy: -184.229 Base-Backbone interact. energy: -0.599 local terms energy: -200.073448 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1047.527393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.527393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.727393 (E_RNA) where: Base-Base interactions energy: -611.425 where: short stacking energy: -287.166 Base-Backbone interact. energy: -0.708 local terms energy: -298.593964 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -87.487 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1019.650969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.650969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.450969 (E_RNA) where: Base-Base interactions energy: -601.173 where: short stacking energy: -288.533 Base-Backbone interact. energy: -0.994 local terms energy: -284.284339 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -84.963 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -959.653387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.653387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.853387 (E_RNA) where: Base-Base interactions energy: -569.848 where: short stacking energy: -242.956 Base-Backbone interact. energy: 0.727 local terms energy: -253.732691 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -904.110176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.110176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.310176 (E_RNA) where: Base-Base interactions energy: -509.585 where: short stacking energy: -228.868 Base-Backbone interact. energy: -1.003 local terms energy: -256.722004 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -939.623075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.623075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.823075 (E_RNA) where: Base-Base interactions energy: -535.255 where: short stacking energy: -238.679 Base-Backbone interact. energy: 0.980 local terms energy: -268.547907 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -872.566165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.566165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.766165 (E_RNA) where: Base-Base interactions energy: -501.229 where: short stacking energy: -227.876 Base-Backbone interact. energy: 0.784 local terms energy: -235.321564 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -825.590232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.590232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.590232 (E_RNA) where: Base-Base interactions energy: -463.721 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.434 local terms energy: -226.435080 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -785.071033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.071033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.271033 (E_RNA) where: Base-Base interactions energy: -466.438 where: short stacking energy: -189.062 Base-Backbone interact. energy: -1.119 local terms energy: -180.714010 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: -136.800 (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: 345 Temperature: 1.300000 Total energy: -763.512958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.512958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.512958 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -181.226 Base-Backbone interact. energy: -1.110 local terms energy: -197.923040 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -766.925768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.925768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.925768 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.335 local terms energy: -191.281933 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: -135.000 (S_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: 346 Temperature: 0.900000 Total energy: -1047.653483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.653483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.853483 (E_RNA) where: Base-Base interactions energy: -611.074 where: short stacking energy: -287.161 Base-Backbone interact. energy: -1.958 local terms energy: -297.821955 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -86.185 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1000.927923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.927923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.927923 (E_RNA) where: Base-Base interactions energy: -584.992 where: short stacking energy: -253.667 Base-Backbone interact. energy: -1.046 local terms energy: -279.889669 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: -135.000 (S_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: -976.838104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.838104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.038104 (E_RNA) where: Base-Base interactions energy: -570.511 where: short stacking energy: -245.486 Base-Backbone interact. energy: -1.324 local terms energy: -268.203426 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -917.486680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.486680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.486680 (E_RNA) where: Base-Base interactions energy: -533.915 where: short stacking energy: -237.279 Base-Backbone interact. energy: -0.614 local terms energy: -247.958142 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -924.604209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.604209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.604209 (E_RNA) where: Base-Base interactions energy: -537.715 where: short stacking energy: -247.379 Base-Backbone interact. energy: 1.787 local terms energy: -253.675668 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: -135.000 (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: 346 Temperature: 1.150000 Total energy: -897.534922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.534922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.734922 (E_RNA) where: Base-Base interactions energy: -513.670 where: short stacking energy: -224.394 Base-Backbone interact. energy: -1.349 local terms energy: -254.716024 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -802.788512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.788512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.988512 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -180.783 Base-Backbone interact. energy: -0.030 local terms energy: -219.570389 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -832.189040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.189040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.189040 (E_RNA) where: Base-Base interactions energy: -473.730 where: short stacking energy: -201.171 Base-Backbone interact. energy: -1.068 local terms energy: -222.391466 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -796.691423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.691423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.891423 (E_RNA) where: Base-Base interactions energy: -457.104 where: short stacking energy: -181.640 Base-Backbone interact. energy: -0.893 local terms energy: -201.894673 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -748.556368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.556368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756368 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.696 local terms energy: -204.448903 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1040.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.040184 (E_RNA) where: Base-Base interactions energy: -609.553 where: short stacking energy: -286.850 Base-Backbone interact. energy: -0.805 local terms energy: -293.681345 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -83.892 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -971.694403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.694403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.494403 (E_RNA) where: Base-Base interactions energy: -563.747 where: short stacking energy: -237.665 Base-Backbone interact. energy: 4.780 local terms energy: -279.527454 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1007.451894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.451894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.451895 (E_RNA) where: Base-Base interactions energy: -582.025 where: short stacking energy: -267.192 Base-Backbone interact. energy: -0.293 local terms energy: -290.134756 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -80.534 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -914.734721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.734721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.934721 (E_RNA) where: Base-Base interactions energy: -527.919 where: short stacking energy: -241.491 Base-Backbone interact. energy: -0.952 local terms energy: -249.063525 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -912.834185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.834185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.634185 (E_RNA) where: Base-Base interactions energy: -542.753 where: short stacking energy: -244.475 Base-Backbone interact. energy: -1.411 local terms energy: -235.470785 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -912.964655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.964655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.764655 (E_RNA) where: Base-Base interactions energy: -537.307 where: short stacking energy: -247.390 Base-Backbone interact. energy: -0.279 local terms energy: -242.178998 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -809.843944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.843944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.043944 (E_RNA) where: Base-Base interactions energy: -454.865 where: short stacking energy: -187.067 Base-Backbone interact. energy: -1.307 local terms energy: -216.872216 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -792.940182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.940182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.940182 (E_RNA) where: Base-Base interactions energy: -445.292 where: short stacking energy: -191.356 Base-Backbone interact. energy: 0.094 local terms energy: -212.742959 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -794.011358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.011358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.011358 (E_RNA) where: Base-Base interactions energy: -449.642 where: short stacking energy: -190.205 Base-Backbone interact. energy: 0.074 local terms energy: -209.443676 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -749.777879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.777879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.777879 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -171.363 Base-Backbone interact. energy: -1.158 local terms energy: -190.975308 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: -135.000 (S_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: 348 Temperature: 0.900000 Total energy: -1049.714074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.714074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.914074 (E_RNA) where: Base-Base interactions energy: -614.307 where: short stacking energy: -284.846 Base-Backbone interact. energy: -1.365 local terms energy: -297.241508 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -85.988 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -977.754665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.754665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.954665 (E_RNA) where: Base-Base interactions energy: -574.915 where: short stacking energy: -245.840 Base-Backbone interact. energy: 1.456 local terms energy: -267.495616 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -73.785 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1015.151965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.151965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.351965 (E_RNA) where: Base-Base interactions energy: -598.410 where: short stacking energy: -273.240 Base-Backbone interact. energy: -0.346 local terms energy: -279.595860 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -911.583936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.583936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.783936 (E_RNA) where: Base-Base interactions energy: -525.500 where: short stacking energy: -238.561 Base-Backbone interact. energy: -1.081 local terms energy: -248.202366 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -928.854360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.854360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.854360 (E_RNA) where: Base-Base interactions energy: -539.365 where: short stacking energy: -237.555 Base-Backbone interact. energy: -0.736 local terms energy: -253.752856 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: -135.000 (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: 348 Temperature: 1.150000 Total energy: -895.554741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.554741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.154741 (E_RNA) where: Base-Base interactions energy: -510.647 where: short stacking energy: -227.026 Base-Backbone interact. energy: -0.620 local terms energy: -252.887830 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -827.803623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.803623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.803623 (E_RNA) where: Base-Base interactions energy: -484.033 where: short stacking energy: -213.645 Base-Backbone interact. energy: -0.186 local terms energy: -208.585161 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -813.899456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.899456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.899456 (E_RNA) where: Base-Base interactions energy: -455.327 where: short stacking energy: -184.898 Base-Backbone interact. energy: 0.303 local terms energy: -223.875348 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -745.709461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.709461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.709461 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -169.447 Base-Backbone interact. energy: 1.569 local terms energy: -197.324674 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -782.827048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.827048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.027048 (E_RNA) where: Base-Base interactions energy: -456.842 where: short stacking energy: -190.394 Base-Backbone interact. energy: -0.466 local terms energy: -197.719354 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1058.130118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.130118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.930118 (E_RNA) where: Base-Base interactions energy: -629.613 where: short stacking energy: -300.327 Base-Backbone interact. energy: -1.467 local terms energy: -293.849741 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1025.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.502480 (E_RNA) where: Base-Base interactions energy: -604.916 where: short stacking energy: -280.578 Base-Backbone interact. energy: -0.242 local terms energy: -287.344840 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -78.102 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -947.110203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.110203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.110203 (E_RNA) where: Base-Base interactions energy: -541.804 where: short stacking energy: -216.284 Base-Backbone interact. energy: -2.656 local terms energy: -267.649994 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -938.369518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.369518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.569518 (E_RNA) where: Base-Base interactions energy: -545.479 where: short stacking energy: -241.456 Base-Backbone interact. energy: -1.195 local terms energy: -254.895297 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -913.701356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.701356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.701356 (E_RNA) where: Base-Base interactions energy: -525.120 where: short stacking energy: -246.579 Base-Backbone interact. energy: 3.357 local terms energy: -256.938555 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: -135.000 (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: 349 Temperature: 1.150000 Total energy: -877.978685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.978685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.978685 (E_RNA) where: Base-Base interactions energy: -498.190 where: short stacking energy: -223.436 Base-Backbone interact. energy: -0.525 local terms energy: -244.263720 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -819.142233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.142233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.342233 (E_RNA) where: Base-Base interactions energy: -474.690 where: short stacking energy: -202.286 Base-Backbone interact. energy: -0.128 local terms energy: -207.525029 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -793.642182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.642182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.042182 (E_RNA) where: Base-Base interactions energy: -461.600 where: short stacking energy: -190.361 Base-Backbone interact. energy: -0.691 local terms energy: -201.751259 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -747.475409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.475409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.075409 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -166.956 Base-Backbone interact. energy: 1.415 local terms energy: -200.871451 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -782.328369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.328369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.528369 (E_RNA) where: Base-Base interactions energy: -463.193 where: short stacking energy: -187.210 Base-Backbone interact. energy: 1.277 local terms energy: -183.612502 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1039.554075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.554075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.754075 (E_RNA) where: Base-Base interactions energy: -602.794 where: short stacking energy: -282.093 Base-Backbone interact. energy: 0.160 local terms energy: -300.120265 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1022.782009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.782009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.582009 (E_RNA) where: Base-Base interactions energy: -589.732 where: short stacking energy: -292.128 Base-Backbone interact. energy: -0.430 local terms energy: -299.419484 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -954.044781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.044781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.244781 (E_RNA) where: Base-Base interactions energy: -549.334 where: short stacking energy: -239.093 Base-Backbone interact. energy: -1.069 local terms energy: -266.841345 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -936.621074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.621074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.821074 (E_RNA) where: Base-Base interactions energy: -541.542 where: short stacking energy: -239.760 Base-Backbone interact. energy: -0.590 local terms energy: -257.689556 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -888.362125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.562125 (E_RNA) where: Base-Base interactions energy: -523.912 where: short stacking energy: -235.979 Base-Backbone interact. energy: -0.263 local terms energy: -227.387834 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -879.033266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.033266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.233266 (E_RNA) where: Base-Base interactions energy: -493.344 where: short stacking energy: -215.580 Base-Backbone interact. energy: -0.689 local terms energy: -248.200172 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -829.446488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.446488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.446488 (E_RNA) where: Base-Base interactions energy: -449.296 where: short stacking energy: -186.491 Base-Backbone interact. energy: 0.003 local terms energy: -245.152763 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -801.125713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.125713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.925713 (E_RNA) where: Base-Base interactions energy: -459.083 where: short stacking energy: -190.840 Base-Backbone interact. energy: -0.666 local terms energy: -208.176705 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -812.080429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.080429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.080429 (E_RNA) where: Base-Base interactions energy: -456.987 where: short stacking energy: -197.791 Base-Backbone interact. energy: 2.225 local terms energy: -222.317770 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -732.890362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.890362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.490362 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -173.896 Base-Backbone interact. energy: 0.618 local terms energy: -204.659737 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1049.530613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.530613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.730613 (E_RNA) where: Base-Base interactions energy: -617.413 where: short stacking energy: -293.375 Base-Backbone interact. energy: -1.755 local terms energy: -293.563325 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -74.156 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1020.479082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.479082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.679082 (E_RNA) where: Base-Base interactions energy: -610.566 where: short stacking energy: -285.074 Base-Backbone interact. energy: -0.187 local terms energy: -272.926081 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -80.108 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -933.002171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.002171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.202171 (E_RNA) where: Base-Base interactions energy: -550.619 where: short stacking energy: -230.922 Base-Backbone interact. energy: 1.525 local terms energy: -247.108162 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -946.398262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.398262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.398262 (E_RNA) where: Base-Base interactions energy: -546.515 where: short stacking energy: -252.715 Base-Backbone interact. energy: -0.230 local terms energy: -264.653635 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -72.328 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -901.254536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.254536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.054536 (E_RNA) where: Base-Base interactions energy: -522.476 where: short stacking energy: -230.148 Base-Backbone interact. energy: -1.209 local terms energy: -244.369083 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -870.778645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.778645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.778645 (E_RNA) where: Base-Base interactions energy: -487.514 where: short stacking energy: -219.846 Base-Backbone interact. energy: 1.371 local terms energy: -249.635947 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -843.893587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.893587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.893587 (E_RNA) where: Base-Base interactions energy: -462.920 where: short stacking energy: -199.580 Base-Backbone interact. energy: -0.257 local terms energy: -245.716866 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -823.654851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.654851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.854851 (E_RNA) where: Base-Base interactions energy: -460.207 where: short stacking energy: -194.230 Base-Backbone interact. energy: -0.265 local terms energy: -226.382616 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -785.345368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.345368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.745368 (E_RNA) where: Base-Base interactions energy: -463.426 where: short stacking energy: -194.121 Base-Backbone interact. energy: 0.716 local terms energy: -193.035186 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -748.604800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.604800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.604800 (E_RNA) where: Base-Base interactions energy: -424.935 where: short stacking energy: -185.694 Base-Backbone interact. energy: -0.864 local terms energy: -196.805748 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: -126.000 (S_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: 352 Temperature: 0.900000 Total energy: -1044.447322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.447322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.647322 (E_RNA) where: Base-Base interactions energy: -615.843 where: short stacking energy: -287.752 Base-Backbone interact. energy: -1.709 local terms energy: -290.095035 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -90.244 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -998.196737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.196737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.396737 (E_RNA) where: Base-Base interactions energy: -584.523 where: short stacking energy: -268.545 Base-Backbone interact. energy: -0.228 local terms energy: -276.645707 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -976.488590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.488590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.688590 (E_RNA) where: Base-Base interactions energy: -564.103 where: short stacking energy: -268.806 Base-Backbone interact. energy: -0.720 local terms energy: -274.865818 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -79.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -924.446716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.446716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.246716 (E_RNA) where: Base-Base interactions energy: -538.839 where: short stacking energy: -238.443 Base-Backbone interact. energy: 0.582 local terms energy: -252.989584 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -906.097168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.097168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.897168 (E_RNA) where: Base-Base interactions energy: -514.819 where: short stacking energy: -230.474 Base-Backbone interact. energy: -0.716 local terms energy: -257.362012 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -69.075 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -880.512248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.512248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.512248 (E_RNA) where: Base-Base interactions energy: -495.461 where: short stacking energy: -220.974 Base-Backbone interact. energy: -0.144 local terms energy: -249.907489 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -853.808572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.808572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.608572 (E_RNA) where: Base-Base interactions energy: -480.240 where: short stacking energy: -206.599 Base-Backbone interact. energy: -0.305 local terms energy: -240.063064 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -812.935166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.935166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.935166 (E_RNA) where: Base-Base interactions energy: -450.816 where: short stacking energy: -193.942 Base-Backbone interact. energy: -1.702 local terms energy: -234.416897 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -721.881157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.881157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.881157 (E_RNA) where: Base-Base interactions energy: -408.302 where: short stacking energy: -172.903 Base-Backbone interact. energy: -0.190 local terms energy: -187.390014 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -770.075957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.075957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.675957 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -180.000 Base-Backbone interact. energy: -1.476 local terms energy: -202.471085 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1052.546591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.546591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.746591 (E_RNA) where: Base-Base interactions energy: -625.307 where: short stacking energy: -299.841 Base-Backbone interact. energy: 0.567 local terms energy: -291.005952 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -87.960 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -988.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.775496 (E_RNA) where: Base-Base interactions energy: -589.111 where: short stacking energy: -279.683 Base-Backbone interact. energy: -1.041 local terms energy: -265.623991 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -76.956 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -961.375866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.375866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.375866 (E_RNA) where: Base-Base interactions energy: -551.382 where: short stacking energy: -251.690 Base-Backbone interact. energy: -0.062 local terms energy: -274.932259 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -72.574 Dist. restrs. and SS energy: -135.000 (S_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: 353 Temperature: 1.050000 Total energy: -911.172720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.172720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.172720 (E_RNA) where: Base-Base interactions energy: -512.059 where: short stacking energy: -231.604 Base-Backbone interact. energy: -1.697 local terms energy: -262.416580 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -919.638043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.638043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.438043 (E_RNA) where: Base-Base interactions energy: -537.603 where: short stacking energy: -231.057 Base-Backbone interact. energy: -1.786 local terms energy: -247.049496 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -859.318281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.318281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.118281 (E_RNA) where: Base-Base interactions energy: -486.722 where: short stacking energy: -216.225 Base-Backbone interact. energy: -0.872 local terms energy: -238.524083 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -851.803505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.803505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.403505 (E_RNA) where: Base-Base interactions energy: -492.760 where: short stacking energy: -225.247 Base-Backbone interact. energy: -0.560 local terms energy: -227.083838 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: -131.400 (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: 353 Temperature: 1.250000 Total energy: -799.901701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.901701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.501701 (E_RNA) where: Base-Base interactions energy: -450.271 where: short stacking energy: -183.375 Base-Backbone interact. energy: -0.302 local terms energy: -217.928841 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -746.056274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.056274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.456274 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -170.378 Base-Backbone interact. energy: -1.549 local terms energy: -209.214447 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -777.969520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.969520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.369520 (E_RNA) where: Base-Base interactions energy: -449.150 where: short stacking energy: -187.434 Base-Backbone interact. energy: 0.282 local terms energy: -199.500824 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1049.478831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.478831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.678831 (E_RNA) where: Base-Base interactions energy: -611.341 where: short stacking energy: -291.624 Base-Backbone interact. energy: 0.291 local terms energy: -301.628478 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -89.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1004.438866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.438866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.438866 (E_RNA) where: Base-Base interactions energy: -584.211 where: short stacking energy: -268.109 Base-Backbone interact. energy: -0.349 local terms energy: -284.879140 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -78.450 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -964.968014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.968014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.768014 (E_RNA) where: Base-Base interactions energy: -563.196 where: short stacking energy: -262.713 Base-Backbone interact. energy: 0.148 local terms energy: -268.720024 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -908.279393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.279393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.079393 (E_RNA) where: Base-Base interactions energy: -514.855 where: short stacking energy: -240.632 Base-Backbone interact. energy: -0.721 local terms energy: -259.503110 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: -133.200 (S_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: 354 Temperature: 1.100000 Total energy: -898.191211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.191211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.791211 (E_RNA) where: Base-Base interactions energy: -520.745 where: short stacking energy: -226.794 Base-Backbone interact. energy: -0.279 local terms energy: -245.767404 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -875.519448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.519448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.719448 (E_RNA) where: Base-Base interactions energy: -508.459 where: short stacking energy: -213.202 Base-Backbone interact. energy: 2.738 local terms energy: -232.998660 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -834.849018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.849018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.449018 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -206.142 Base-Backbone interact. energy: 0.223 local terms energy: -228.911177 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -836.374014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.374014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.574014 (E_RNA) where: Base-Base interactions energy: -485.117 where: short stacking energy: -213.760 Base-Backbone interact. energy: -0.999 local terms energy: -213.458810 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -780.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.339352 (E_RNA) where: Base-Base interactions energy: -452.174 where: short stacking energy: -185.921 Base-Backbone interact. energy: -0.016 local terms energy: -197.149233 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -713.704589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.704589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504589 (E_RNA) where: Base-Base interactions energy: -389.362 where: short stacking energy: -160.494 Base-Backbone interact. energy: 2.674 local terms energy: -193.817148 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1041.694775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.694775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.894775 (E_RNA) where: Base-Base interactions energy: -608.366 where: short stacking energy: -295.733 Base-Backbone interact. energy: -1.605 local terms energy: -294.924175 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -86.654 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1001.115771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.115771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.115771 (E_RNA) where: Base-Base interactions energy: -581.177 where: short stacking energy: -263.146 Base-Backbone interact. energy: 0.652 local terms energy: -285.590979 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -78.247 Dist. restrs. and SS energy: -135.000 (S_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: 355 Temperature: 1.000000 Total energy: -1005.694536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.694536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.894536 (E_RNA) where: Base-Base interactions energy: -586.486 where: short stacking energy: -276.701 Base-Backbone interact. energy: -1.659 local terms energy: -280.749230 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -918.156834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.156834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.356834 (E_RNA) where: Base-Base interactions energy: -533.303 where: short stacking energy: -238.222 Base-Backbone interact. energy: 0.539 local terms energy: -248.593316 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -900.039872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.039872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.239872 (E_RNA) where: Base-Base interactions energy: -502.261 where: short stacking energy: -234.295 Base-Backbone interact. energy: -2.026 local terms energy: -258.952692 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -825.990581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.190581 (E_RNA) where: Base-Base interactions energy: -456.939 where: short stacking energy: -201.213 Base-Backbone interact. energy: -0.944 local terms energy: -231.306980 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -811.383642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.383642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.583642 (E_RNA) where: Base-Base interactions energy: -459.872 where: short stacking energy: -195.127 Base-Backbone interact. energy: 0.495 local terms energy: -215.206907 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -814.060289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.060289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.860289 (E_RNA) where: Base-Base interactions energy: -470.531 where: short stacking energy: -197.719 Base-Backbone interact. energy: 3.719 local terms energy: -214.048123 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -814.451314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.451314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.451314 (E_RNA) where: Base-Base interactions energy: -485.701 where: short stacking energy: -190.983 Base-Backbone interact. energy: 1.240 local terms energy: -194.990931 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -709.488319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.488319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888319 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -158.218 Base-Backbone interact. energy: 2.240 local terms energy: -181.243357 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1030.621209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.621209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.421209 (E_RNA) where: Base-Base interactions energy: -604.897 where: short stacking energy: -277.964 Base-Backbone interact. energy: -1.981 local terms energy: -290.542979 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -76.547 Dist. restrs. and SS energy: -133.200 (S_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: 356 Temperature: 0.950000 Total energy: -987.512107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.512107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.712107 (E_RNA) where: Base-Base interactions energy: -571.270 where: short stacking energy: -273.512 Base-Backbone interact. energy: -0.492 local terms energy: -278.949674 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -79.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -989.115315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.115315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.715315 (E_RNA) where: Base-Base interactions energy: -591.112 where: short stacking energy: -277.573 Base-Backbone interact. energy: 7.636 local terms energy: -274.239076 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -82.914 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -939.467220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.467220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.067220 (E_RNA) where: Base-Base interactions energy: -548.845 where: short stacking energy: -260.687 Base-Backbone interact. energy: -0.150 local terms energy: -259.072296 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -74.854 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -890.602929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.602929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.602929 (E_RNA) where: Base-Base interactions energy: -508.187 where: short stacking energy: -207.799 Base-Backbone interact. energy: -0.097 local terms energy: -247.319793 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: -135.000 (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: 356 Temperature: 1.150000 Total energy: -874.807374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.807374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.007374 (E_RNA) where: Base-Base interactions energy: -502.905 where: short stacking energy: -232.538 Base-Backbone interact. energy: -1.033 local terms energy: -234.069118 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -820.955076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.955076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.155076 (E_RNA) where: Base-Base interactions energy: -454.929 where: short stacking energy: -197.321 Base-Backbone interact. energy: -0.578 local terms energy: -228.648316 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -793.399096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.399096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.399096 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -174.383 Base-Backbone interact. energy: 5.917 local terms energy: -221.930026 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -798.210054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.210054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.810054 (E_RNA) where: Base-Base interactions energy: -464.643 where: short stacking energy: -191.451 Base-Backbone interact. energy: -0.640 local terms energy: -201.526896 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -746.673079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.673079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.273079 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -157.961 Base-Backbone interact. energy: -1.179 local terms energy: -194.395794 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1034.099958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.099958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.099958 (E_RNA) where: Base-Base interactions energy: -605.517 where: short stacking energy: -279.112 Base-Backbone interact. energy: -2.458 local terms energy: -291.124593 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -985.162003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.162003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.362003 (E_RNA) where: Base-Base interactions energy: -564.918 where: short stacking energy: -249.698 Base-Backbone interact. energy: -0.850 local terms energy: -282.594870 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -75.949 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -955.251721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.251721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.251721 (E_RNA) where: Base-Base interactions energy: -551.609 where: short stacking energy: -261.459 Base-Backbone interact. energy: -1.624 local terms energy: -267.018891 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -943.844650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.844650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.444650 (E_RNA) where: Base-Base interactions energy: -542.865 where: short stacking energy: -245.399 Base-Backbone interact. energy: 0.167 local terms energy: -269.746637 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -889.560005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.560005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.760005 (E_RNA) where: Base-Base interactions energy: -507.679 where: short stacking energy: -214.973 Base-Backbone interact. energy: -0.006 local terms energy: -245.074851 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -871.564127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.564127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.764127 (E_RNA) where: Base-Base interactions energy: -500.809 where: short stacking energy: -216.649 Base-Backbone interact. energy: -0.366 local terms energy: -233.589041 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -821.635847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.635847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.435847 (E_RNA) where: Base-Base interactions energy: -463.229 where: short stacking energy: -201.025 Base-Backbone interact. energy: 0.099 local terms energy: -225.306055 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -814.845476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.845476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.045476 (E_RNA) where: Base-Base interactions energy: -463.734 where: short stacking energy: -180.544 Base-Backbone interact. energy: 0.449 local terms energy: -214.761223 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -773.023392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.023392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.023392 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -183.811 Base-Backbone interact. energy: 1.363 local terms energy: -204.252819 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -719.235537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.235537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435537 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -165.902 Base-Backbone interact. energy: 0.315 local terms energy: -189.565666 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1049.468389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.468389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.668389 (E_RNA) where: Base-Base interactions energy: -624.429 where: short stacking energy: -287.290 Base-Backbone interact. energy: 0.542 local terms energy: -288.781419 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -992.930358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.930358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.130358 (E_RNA) where: Base-Base interactions energy: -583.133 where: short stacking energy: -265.655 Base-Backbone interact. energy: -0.901 local terms energy: -272.096690 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -973.900784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.900784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.100784 (E_RNA) where: Base-Base interactions energy: -580.820 where: short stacking energy: -254.656 Base-Backbone interact. energy: -0.481 local terms energy: -255.800185 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -925.015693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.015693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.215693 (E_RNA) where: Base-Base interactions energy: -533.907 where: short stacking energy: -226.051 Base-Backbone interact. energy: -0.247 local terms energy: -254.060992 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -70.443 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -891.215421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.215421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.215421 (E_RNA) where: Base-Base interactions energy: -520.062 where: short stacking energy: -233.168 Base-Backbone interact. energy: 3.227 local terms energy: -239.380198 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -874.205884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.205884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.005884 (E_RNA) where: Base-Base interactions energy: -513.158 where: short stacking energy: -215.315 Base-Backbone interact. energy: -0.493 local terms energy: -227.355075 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -830.146304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.146304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.146304 (E_RNA) where: Base-Base interactions energy: -460.308 where: short stacking energy: -201.957 Base-Backbone interact. energy: -0.354 local terms energy: -234.484275 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -777.780433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.780433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.780433 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -185.307 Base-Backbone interact. energy: 3.186 local terms energy: -209.372337 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -822.802732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.802732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.802732 (E_RNA) where: Base-Base interactions energy: -485.490 where: short stacking energy: -189.616 Base-Backbone interact. energy: -1.108 local terms energy: -201.204788 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -715.398152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.398152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.198152 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -155.480 Base-Backbone interact. energy: 2.104 local terms energy: -195.294026 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1046.889145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.889145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.889145 (E_RNA) where: Base-Base interactions energy: -616.409 where: short stacking energy: -287.693 Base-Backbone interact. energy: -0.899 local terms energy: -294.581357 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -86.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1013.313757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.313757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.313757 (E_RNA) where: Base-Base interactions energy: -595.521 where: short stacking energy: -281.776 Base-Backbone interact. energy: -2.244 local terms energy: -280.548424 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: -135.000 (S_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: 359 Temperature: 1.000000 Total energy: -984.365761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.365761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.365761 (E_RNA) where: Base-Base interactions energy: -578.997 where: short stacking energy: -262.401 Base-Backbone interact. energy: -0.805 local terms energy: -269.564140 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -74.380 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -930.526564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.526564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.526564 (E_RNA) where: Base-Base interactions energy: -527.736 where: short stacking energy: -238.579 Base-Backbone interact. energy: -0.266 local terms energy: -267.524268 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -905.689306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.689306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.489306 (E_RNA) where: Base-Base interactions energy: -525.165 where: short stacking energy: -222.653 Base-Backbone interact. energy: 0.177 local terms energy: -247.501001 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -868.339026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.339026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.139026 (E_RNA) where: Base-Base interactions energy: -485.675 where: short stacking energy: -213.978 Base-Backbone interact. energy: -0.939 local terms energy: -248.524721 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -820.035237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.035237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.235237 (E_RNA) where: Base-Base interactions energy: -452.293 where: short stacking energy: -192.301 Base-Backbone interact. energy: 0.112 local terms energy: -231.054233 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -812.150881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.150881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.550881 (E_RNA) where: Base-Base interactions energy: -464.381 where: short stacking energy: -207.883 Base-Backbone interact. energy: 0.194 local terms energy: -218.364129 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -777.479652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.479652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.679652 (E_RNA) where: Base-Base interactions energy: -453.691 where: short stacking energy: -183.480 Base-Backbone interact. energy: -0.071 local terms energy: -186.918189 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -722.337255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.337255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337255 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -159.089 Base-Backbone interact. energy: -1.828 local terms energy: -200.973730 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: -126.000 (S_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: 360 Temperature: 0.900000 Total energy: -1055.202251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.202251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.402251 (E_RNA) where: Base-Base interactions energy: -628.279 where: short stacking energy: -291.010 Base-Backbone interact. energy: -0.347 local terms energy: -289.776810 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -86.342 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -983.974658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.974658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.174658 (E_RNA) where: Base-Base interactions energy: -585.879 where: short stacking energy: -261.221 Base-Backbone interact. energy: -0.928 local terms energy: -260.367232 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -71.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -996.175796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.175796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.975796 (E_RNA) where: Base-Base interactions energy: -585.616 where: short stacking energy: -273.307 Base-Backbone interact. energy: 3.512 local terms energy: -280.872390 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -922.497197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.497197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.297197 (E_RNA) where: Base-Base interactions energy: -538.401 where: short stacking energy: -234.293 Base-Backbone interact. energy: 1.362 local terms energy: -252.257724 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -930.981806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.981806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.981806 (E_RNA) where: Base-Base interactions energy: -530.133 where: short stacking energy: -244.279 Base-Backbone interact. energy: -1.568 local terms energy: -264.281082 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -848.312533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.312533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.512533 (E_RNA) where: Base-Base interactions energy: -487.196 where: short stacking energy: -210.259 Base-Backbone interact. energy: -0.500 local terms energy: -223.816504 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -826.835836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.835836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.835836 (E_RNA) where: Base-Base interactions energy: -456.866 where: short stacking energy: -209.231 Base-Backbone interact. energy: -1.718 local terms energy: -233.251885 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -794.569103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.569103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.569103 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.237 local terms energy: -228.732889 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -786.032812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.032812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.232812 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -188.272 Base-Backbone interact. energy: -1.714 local terms energy: -198.279217 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -739.417466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.417466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617466 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.253 local terms energy: -189.214947 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1036.575848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.575848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.775848 (E_RNA) where: Base-Base interactions energy: -608.378 where: short stacking energy: -276.489 Base-Backbone interact. energy: -2.255 local terms energy: -289.142899 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -83.221 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1013.156223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.156223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.356223 (E_RNA) where: Base-Base interactions energy: -601.276 where: short stacking energy: -265.947 Base-Backbone interact. energy: -0.566 local terms energy: -274.514115 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -76.160 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1000.017211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.017211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.217211 (E_RNA) where: Base-Base interactions energy: -583.032 where: short stacking energy: -267.568 Base-Backbone interact. energy: -0.182 local terms energy: -280.003033 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -75.412 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -921.424604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.424604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.624604 (E_RNA) where: Base-Base interactions energy: -537.735 where: short stacking energy: -237.233 Base-Backbone interact. energy: -0.651 local terms energy: -246.238327 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -915.075768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.075768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.075768 (E_RNA) where: Base-Base interactions energy: -524.791 where: short stacking energy: -226.690 Base-Backbone interact. energy: 0.800 local terms energy: -256.084727 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -69.195 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -868.193519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.193519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.993519 (E_RNA) where: Base-Base interactions energy: -505.045 where: short stacking energy: -220.543 Base-Backbone interact. energy: -1.691 local terms energy: -228.257616 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -847.669560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.669560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.669560 (E_RNA) where: Base-Base interactions energy: -471.374 where: short stacking energy: -198.623 Base-Backbone interact. energy: -0.450 local terms energy: -240.845613 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -795.802249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.802249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.402249 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -178.689 Base-Backbone interact. energy: -0.265 local terms energy: -224.503103 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -783.268022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.268022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.868022 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -176.484 Base-Backbone interact. energy: 0.825 local terms energy: -214.092721 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -712.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218134 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.215 local terms energy: -179.389382 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1007.818588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.818588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.818588 (E_RNA) where: Base-Base interactions energy: -593.536 where: short stacking energy: -284.626 Base-Backbone interact. energy: 0.096 local terms energy: -279.379117 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -78.012 Dist. restrs. and SS energy: -135.000 (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: 362 Temperature: 0.950000 Total energy: -1026.645252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.645252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.645252 (E_RNA) where: Base-Base interactions energy: -594.687 where: short stacking energy: -278.612 Base-Backbone interact. energy: -1.720 local terms energy: -295.238938 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -83.593 Dist. restrs. and SS energy: -135.000 (S_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: 362 Temperature: 1.000000 Total energy: -965.904123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.904123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.904123 (E_RNA) where: Base-Base interactions energy: -579.406 where: short stacking energy: -263.734 Base-Backbone interact. energy: -1.712 local terms energy: -249.785989 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -949.345369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.345369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.545369 (E_RNA) where: Base-Base interactions energy: -552.737 where: short stacking energy: -256.678 Base-Backbone interact. energy: 0.044 local terms energy: -259.852798 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -83.394 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -905.007411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.007411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.807411 (E_RNA) where: Base-Base interactions energy: -527.507 where: short stacking energy: -229.533 Base-Backbone interact. energy: -1.495 local terms energy: -242.805418 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -58.149 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -839.118384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.118384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.918384 (E_RNA) where: Base-Base interactions energy: -488.281 where: short stacking energy: -211.616 Base-Backbone interact. energy: -1.342 local terms energy: -216.294838 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -839.294773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.294773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.294773 (E_RNA) where: Base-Base interactions energy: -470.398 where: short stacking energy: -210.523 Base-Backbone interact. energy: -1.028 local terms energy: -232.868271 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -770.325979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.325979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.525979 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -179.875 Base-Backbone interact. energy: -0.507 local terms energy: -194.277127 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -777.571897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.571897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.371897 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -179.622 Base-Backbone interact. energy: 0.122 local terms energy: -204.779767 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -690.983445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.983445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983445 (E_RNA) where: Base-Base interactions energy: -388.438 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.577 local terms energy: -184.968854 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1000.396170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.396170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.596170 (E_RNA) where: Base-Base interactions energy: -584.403 where: short stacking energy: -277.756 Base-Backbone interact. energy: -0.691 local terms energy: -278.502053 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -79.731 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1028.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.763139 (E_RNA) where: Base-Base interactions energy: -599.804 where: short stacking energy: -270.949 Base-Backbone interact. energy: -1.453 local terms energy: -290.505761 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -79.108 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -988.782261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.782261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.782261 (E_RNA) where: Base-Base interactions energy: -571.114 where: short stacking energy: -259.472 Base-Backbone interact. energy: -0.956 local terms energy: -281.712620 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -79.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -951.505508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.505508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.705508 (E_RNA) where: Base-Base interactions energy: -543.241 where: short stacking energy: -241.680 Base-Backbone interact. energy: -0.343 local terms energy: -271.121008 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -910.398796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.398796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.998796 (E_RNA) where: Base-Base interactions energy: -523.563 where: short stacking energy: -232.113 Base-Backbone interact. energy: -0.338 local terms energy: -255.097208 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -874.321036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.321036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.321036 (E_RNA) where: Base-Base interactions energy: -505.818 where: short stacking energy: -233.268 Base-Backbone interact. energy: 0.795 local terms energy: -234.298377 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -848.028462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.028462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.028462 (E_RNA) where: Base-Base interactions energy: -476.413 where: short stacking energy: -201.217 Base-Backbone interact. energy: -0.945 local terms energy: -235.670239 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -777.625231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.625231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.625231 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -188.544 Base-Backbone interact. energy: -0.622 local terms energy: -202.805402 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -786.695202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.695202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.495202 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.080 local terms energy: -208.773488 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -702.321713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.321713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.521713 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.156 local terms energy: -191.434741 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1040.818607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.818607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.018607 (E_RNA) where: Base-Base interactions energy: -616.689 where: short stacking energy: -282.984 Base-Backbone interact. energy: 0.672 local terms energy: -288.002040 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -987.110429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.110429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.310429 (E_RNA) where: Base-Base interactions energy: -577.311 where: short stacking energy: -276.033 Base-Backbone interact. energy: 0.120 local terms energy: -273.120024 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -974.316104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.316104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.516104 (E_RNA) where: Base-Base interactions energy: -563.852 where: short stacking energy: -248.482 Base-Backbone interact. energy: 0.788 local terms energy: -274.451657 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -979.354631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.354631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.554631 (E_RNA) where: Base-Base interactions energy: -559.670 where: short stacking energy: -264.381 Base-Backbone interact. energy: -0.636 local terms energy: -282.248198 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -890.869798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.869798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.669798 (E_RNA) where: Base-Base interactions energy: -509.675 where: short stacking energy: -243.955 Base-Backbone interact. energy: 0.593 local terms energy: -248.587627 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -894.085341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.085341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.885341 (E_RNA) where: Base-Base interactions energy: -524.392 where: short stacking energy: -224.568 Base-Backbone interact. energy: -0.088 local terms energy: -236.404751 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -60.084 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -816.068789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.068789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.068789 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -184.981 Base-Backbone interact. energy: -0.367 local terms energy: -235.009978 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -816.183118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.183118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.383118 (E_RNA) where: Base-Base interactions energy: -453.098 where: short stacking energy: -192.064 Base-Backbone interact. energy: 1.705 local terms energy: -227.989805 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -747.072320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.072320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072320 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.855 local terms energy: -204.326159 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -685.908794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.908794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108794 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -142.769 Base-Backbone interact. energy: 1.063 local terms energy: -190.245498 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1039.197838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.197838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.397839 (E_RNA) where: Base-Base interactions energy: -608.316 where: short stacking energy: -291.310 Base-Backbone interact. energy: -0.886 local terms energy: -293.194939 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -88.171 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1026.002256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.002256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.202256 (E_RNA) where: Base-Base interactions energy: -599.560 where: short stacking energy: -283.939 Base-Backbone interact. energy: -0.551 local terms energy: -289.090739 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -77.410 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -982.524871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.524871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.124871 (E_RNA) where: Base-Base interactions energy: -591.425 where: short stacking energy: -279.182 Base-Backbone interact. energy: -0.660 local terms energy: -259.039395 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -945.219384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.219384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.419384 (E_RNA) where: Base-Base interactions energy: -555.709 where: short stacking energy: -245.430 Base-Backbone interact. energy: -1.379 local terms energy: -251.331294 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -927.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.238714 (E_RNA) where: Base-Base interactions energy: -543.424 where: short stacking energy: -238.124 Base-Backbone interact. energy: 1.365 local terms energy: -248.180407 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -836.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.486356 (E_RNA) where: Base-Base interactions energy: -453.894 where: short stacking energy: -203.460 Base-Backbone interact. energy: -1.019 local terms energy: -244.573226 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -857.532170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.532170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.332170 (E_RNA) where: Base-Base interactions energy: -490.130 where: short stacking energy: -213.693 Base-Backbone interact. energy: -0.270 local terms energy: -242.932037 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: -124.200 (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: 365 Temperature: 1.250000 Total energy: -822.498994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.498994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.698994 (E_RNA) where: Base-Base interactions energy: -459.568 where: short stacking energy: -197.917 Base-Backbone interact. energy: -1.676 local terms energy: -224.455372 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -783.602191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.602191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.802191 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -171.602 Base-Backbone interact. energy: -1.592 local terms energy: -212.455724 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -735.762003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.762003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.162003 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.979 local terms energy: -190.754613 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1056.411715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.411715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.611715 (E_RNA) where: Base-Base interactions energy: -622.616 where: short stacking energy: -290.617 Base-Backbone interact. energy: -0.723 local terms energy: -296.272291 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -87.239 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1011.959391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.959391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.959391 (E_RNA) where: Base-Base interactions energy: -600.239 where: short stacking energy: -276.836 Base-Backbone interact. energy: -0.108 local terms energy: -276.612644 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -82.849 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -975.633290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.633290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.633290 (E_RNA) where: Base-Base interactions energy: -576.965 where: short stacking energy: -274.864 Base-Backbone interact. energy: 1.315 local terms energy: -264.983136 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: -135.000 (S_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: 366 Temperature: 1.050000 Total energy: -966.067211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.067211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.267211 (E_RNA) where: Base-Base interactions energy: -560.001 where: short stacking energy: -243.685 Base-Backbone interact. energy: -1.000 local terms energy: -268.265949 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -76.527 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -894.034690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.034690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.234690 (E_RNA) where: Base-Base interactions energy: -498.026 where: short stacking energy: -225.607 Base-Backbone interact. energy: -0.661 local terms energy: -258.548130 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -839.697382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.697382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.697382 (E_RNA) where: Base-Base interactions energy: -461.198 where: short stacking energy: -198.885 Base-Backbone interact. energy: -0.290 local terms energy: -243.208781 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -843.361924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.361924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.161924 (E_RNA) where: Base-Base interactions energy: -480.866 where: short stacking energy: -199.557 Base-Backbone interact. energy: 0.249 local terms energy: -229.545138 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: -133.200 (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: 366 Temperature: 1.250000 Total energy: -801.368620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.368620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.368620 (E_RNA) where: Base-Base interactions energy: -454.560 where: short stacking energy: -196.640 Base-Backbone interact. energy: 0.326 local terms energy: -212.135058 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -732.071886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.071886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471886 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.172 local terms energy: -186.109634 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -753.764243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.764243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.164243 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -171.671 Base-Backbone interact. energy: -1.020 local terms energy: -191.906461 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1058.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.290992 (E_RNA) where: Base-Base interactions energy: -618.983 where: short stacking energy: -294.037 Base-Backbone interact. energy: -0.013 local terms energy: -302.294652 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1026.585902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.585902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.585902 (E_RNA) where: Base-Base interactions energy: -591.022 where: short stacking energy: -279.929 Base-Backbone interact. energy: -0.522 local terms energy: -300.042134 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -978.471102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.471102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.671102 (E_RNA) where: Base-Base interactions energy: -574.092 where: short stacking energy: -260.697 Base-Backbone interact. energy: 0.905 local terms energy: -268.484273 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -65.836 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -951.767121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.767121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.967121 (E_RNA) where: Base-Base interactions energy: -557.419 where: short stacking energy: -245.107 Base-Backbone interact. energy: 0.654 local terms energy: -258.202744 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -896.537701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.537701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.737701 (E_RNA) where: Base-Base interactions energy: -537.029 where: short stacking energy: -234.319 Base-Backbone interact. energy: -0.847 local terms energy: -221.862172 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -878.111338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.111338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.111338 (E_RNA) where: Base-Base interactions energy: -507.048 where: short stacking energy: -210.368 Base-Backbone interact. energy: 0.648 local terms energy: -236.711062 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -59.794 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -814.396105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.396105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.396105 (E_RNA) where: Base-Base interactions energy: -454.094 where: short stacking energy: -173.641 Base-Backbone interact. energy: 0.032 local terms energy: -225.334209 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -821.638496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.638496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.638496 (E_RNA) where: Base-Base interactions energy: -484.966 where: short stacking energy: -213.629 Base-Backbone interact. energy: -1.314 local terms energy: -200.358548 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -736.503810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.503810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.103810 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.201 local terms energy: -205.375546 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -785.264914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.264914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.064914 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -182.849 Base-Backbone interact. energy: -0.659 local terms energy: -206.391548 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1052.948871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.948871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.148871 (E_RNA) where: Base-Base interactions energy: -619.800 where: short stacking energy: -288.573 Base-Backbone interact. energy: -1.410 local terms energy: -294.938835 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -83.513 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1011.158819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.158819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.358819 (E_RNA) where: Base-Base interactions energy: -587.558 where: short stacking energy: -268.440 Base-Backbone interact. energy: -0.274 local terms energy: -286.526567 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -964.487957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.487957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.487957 (E_RNA) where: Base-Base interactions energy: -575.702 where: short stacking energy: -263.225 Base-Backbone interact. energy: -0.148 local terms energy: -253.637679 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: -135.000 (S_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: 368 Temperature: 1.050000 Total energy: -956.733880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.733880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.733880 (E_RNA) where: Base-Base interactions energy: -558.108 where: short stacking energy: -255.212 Base-Backbone interact. energy: -0.655 local terms energy: -262.970833 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -930.383713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.383713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.183713 (E_RNA) where: Base-Base interactions energy: -542.307 where: short stacking energy: -242.530 Base-Backbone interact. energy: -1.211 local terms energy: -253.665933 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -70.765 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -884.075437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.075437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.075437 (E_RNA) where: Base-Base interactions energy: -525.098 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.621 local terms energy: -223.356696 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -810.466720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.466720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.066720 (E_RNA) where: Base-Base interactions energy: -486.655 where: short stacking energy: -202.711 Base-Backbone interact. energy: 0.687 local terms energy: -193.098639 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -791.899023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.899023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.499023 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -183.566 Base-Backbone interact. energy: 0.338 local terms energy: -219.203245 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -788.494950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.494950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.294950 (E_RNA) where: Base-Base interactions energy: -452.237 where: short stacking energy: -190.854 Base-Backbone interact. energy: -0.051 local terms energy: -203.006693 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -707.174266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.174266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174266 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -159.324 Base-Backbone interact. energy: 1.472 local terms energy: -171.812853 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1049.569148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.569148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.569148 (E_RNA) where: Base-Base interactions energy: -613.966 where: short stacking energy: -282.186 Base-Backbone interact. energy: -0.620 local terms energy: -299.982998 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -983.976425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.976425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.976425 (E_RNA) where: Base-Base interactions energy: -571.541 where: short stacking energy: -266.523 Base-Backbone interact. energy: -1.411 local terms energy: -276.024391 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -73.881 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1002.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.403920 (E_RNA) where: Base-Base interactions energy: -599.663 where: short stacking energy: -267.499 Base-Backbone interact. energy: -0.688 local terms energy: -267.052694 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: -135.000 (S_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: 369 Temperature: 1.050000 Total energy: -926.470081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.470081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.470081 (E_RNA) where: Base-Base interactions energy: -528.598 where: short stacking energy: -237.088 Base-Backbone interact. energy: -0.219 local terms energy: -262.653524 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -77.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -932.523648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.523648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.723648 (E_RNA) where: Base-Base interactions energy: -546.800 where: short stacking energy: -248.304 Base-Backbone interact. energy: -1.355 local terms energy: -247.567837 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -826.635056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.635056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.635056 (E_RNA) where: Base-Base interactions energy: -462.569 where: short stacking energy: -198.798 Base-Backbone interact. energy: -0.476 local terms energy: -228.590145 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -838.382678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.382678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.582678 (E_RNA) where: Base-Base interactions energy: -476.329 where: short stacking energy: -196.559 Base-Backbone interact. energy: -3.015 local terms energy: -222.239136 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -814.215429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.215429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.015429 (E_RNA) where: Base-Base interactions energy: -468.729 where: short stacking energy: -197.701 Base-Backbone interact. energy: 2.372 local terms energy: -214.658433 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: -133.200 (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: 369 Temperature: 1.300000 Total energy: -782.343155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.343155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.543155 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -180.309 Base-Backbone interact. energy: -1.019 local terms energy: -209.656084 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -702.301268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.301268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.501268 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -168.942 Base-Backbone interact. energy: -2.577 local terms energy: -186.089801 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1039.148740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.148740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.148740 (E_RNA) where: Base-Base interactions energy: -626.189 where: short stacking energy: -276.360 Base-Backbone interact. energy: -0.793 local terms energy: -277.167445 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -971.492242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.492242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.492242 (E_RNA) where: Base-Base interactions energy: -572.524 where: short stacking energy: -272.641 Base-Backbone interact. energy: -0.216 local terms energy: -263.752048 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -995.986816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.986816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.186816 (E_RNA) where: Base-Base interactions energy: -575.337 where: short stacking energy: -265.673 Base-Backbone interact. energy: -0.762 local terms energy: -283.087057 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -78.895 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -919.041904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.041904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.241904 (E_RNA) where: Base-Base interactions energy: -527.697 where: short stacking energy: -235.654 Base-Backbone interact. energy: -0.988 local terms energy: -253.556906 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -918.405987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.405987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.405987 (E_RNA) where: Base-Base interactions energy: -529.935 where: short stacking energy: -226.592 Base-Backbone interact. energy: -1.012 local terms energy: -252.459208 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -837.185825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.185825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.385825 (E_RNA) where: Base-Base interactions energy: -481.763 where: short stacking energy: -203.239 Base-Backbone interact. energy: -0.075 local terms energy: -218.547777 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -817.614854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.614854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.614854 (E_RNA) where: Base-Base interactions energy: -457.136 where: short stacking energy: -201.389 Base-Backbone interact. energy: -0.999 local terms energy: -233.480017 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -833.990406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.990406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.790406 (E_RNA) where: Base-Base interactions energy: -492.005 where: short stacking energy: -198.729 Base-Backbone interact. energy: -0.709 local terms energy: -208.076445 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: -133.200 (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: 370 Temperature: 1.300000 Total energy: -784.143121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.143121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.143121 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -170.963 Base-Backbone interact. energy: -1.714 local terms energy: -220.783166 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -708.429265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.429265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229265 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -168.964 Base-Backbone interact. energy: 1.034 local terms energy: -200.949227 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1038.675192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.675192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.475192 (E_RNA) where: Base-Base interactions energy: -610.236 where: short stacking energy: -274.307 Base-Backbone interact. energy: -1.277 local terms energy: -293.962640 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -70.204 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -964.411405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.411405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.611405 (E_RNA) where: Base-Base interactions energy: -557.655 where: short stacking energy: -254.041 Base-Backbone interact. energy: -0.894 local terms energy: -269.063173 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -976.144178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.144178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.944178 (E_RNA) where: Base-Base interactions energy: -578.073 where: short stacking energy: -266.991 Base-Backbone interact. energy: 0.710 local terms energy: -265.580915 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -80.698 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -916.832606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.832606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.432606 (E_RNA) where: Base-Base interactions energy: -520.756 where: short stacking energy: -242.069 Base-Backbone interact. energy: -1.523 local terms energy: -263.154273 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -65.017 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -909.934026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.934026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.134026 (E_RNA) where: Base-Base interactions energy: -513.894 where: short stacking energy: -235.356 Base-Backbone interact. energy: -0.220 local terms energy: -259.019543 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -855.792644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.792644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.792644 (E_RNA) where: Base-Base interactions energy: -509.933 where: short stacking energy: -231.139 Base-Backbone interact. energy: 2.268 local terms energy: -213.127877 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -831.750790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.750790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.950790 (E_RNA) where: Base-Base interactions energy: -461.463 where: short stacking energy: -204.825 Base-Backbone interact. energy: -0.271 local terms energy: -233.216530 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -802.110425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.110425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.910425 (E_RNA) where: Base-Base interactions energy: -459.346 where: short stacking energy: -180.277 Base-Backbone interact. energy: -0.675 local terms energy: -208.889073 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: -133.200 (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: 371 Temperature: 1.300000 Total energy: -777.220513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.220513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.220513 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.897 local terms energy: -198.427026 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -711.447247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.447247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047247 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.319 local terms energy: -210.537175 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1043.099876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.099876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.099876 (E_RNA) where: Base-Base interactions energy: -593.364 where: short stacking energy: -281.550 Base-Backbone interact. energy: -2.612 local terms energy: -312.123642 where: bonds (distance) C4'-P energy: -60.690 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -85.366 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -979.054089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.054089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.254089 (E_RNA) where: Base-Base interactions energy: -554.744 where: short stacking energy: -260.442 Base-Backbone interact. energy: -0.634 local terms energy: -286.876617 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -50.292 tors. eta vs tors. theta energy: -75.828 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -948.326675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.326675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.326675 (E_RNA) where: Base-Base interactions energy: -550.848 where: short stacking energy: -248.624 Base-Backbone interact. energy: -1.560 local terms energy: -260.919092 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -930.901933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.901933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.901933 (E_RNA) where: Base-Base interactions energy: -533.174 where: short stacking energy: -227.114 Base-Backbone interact. energy: -1.465 local terms energy: -261.263127 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -920.469371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.269371 (E_RNA) where: Base-Base interactions energy: -531.299 where: short stacking energy: -242.129 Base-Backbone interact. energy: -0.557 local terms energy: -255.413795 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -858.534148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.534148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.734148 (E_RNA) where: Base-Base interactions energy: -473.531 where: short stacking energy: -198.315 Base-Backbone interact. energy: 0.313 local terms energy: -248.515994 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -807.228790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.228790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.428790 (E_RNA) where: Base-Base interactions energy: -455.736 where: short stacking energy: -184.383 Base-Backbone interact. energy: -0.882 local terms energy: -213.810924 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -818.972937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.972937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.172937 (E_RNA) where: Base-Base interactions energy: -469.562 where: short stacking energy: -203.985 Base-Backbone interact. energy: -0.984 local terms energy: -211.627229 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -781.113384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.113384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.313384 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -169.573 Base-Backbone interact. energy: -1.075 local terms energy: -214.084377 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -712.895869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.895869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495869 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.490 local terms energy: -195.424883 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1051.981082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.981082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.181082 (E_RNA) where: Base-Base interactions energy: -612.104 where: short stacking energy: -279.080 Base-Backbone interact. energy: -0.690 local terms energy: -302.386435 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -81.651 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -982.863381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.863381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.063381 (E_RNA) where: Base-Base interactions energy: -572.985 where: short stacking energy: -272.955 Base-Backbone interact. energy: -2.074 local terms energy: -271.004063 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -956.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.648971 (E_RNA) where: Base-Base interactions energy: -546.125 where: short stacking energy: -250.120 Base-Backbone interact. energy: -0.506 local terms energy: -275.018052 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: -135.000 (S_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: 373 Temperature: 1.050000 Total energy: -953.196705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.196705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.996705 (E_RNA) where: Base-Base interactions energy: -543.122 where: short stacking energy: -251.532 Base-Backbone interact. energy: -0.120 local terms energy: -276.754423 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -941.232688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.232688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.432688 (E_RNA) where: Base-Base interactions energy: -552.194 where: short stacking energy: -246.015 Base-Backbone interact. energy: 1.797 local terms energy: -254.036192 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -853.176746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.176746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.176746 (E_RNA) where: Base-Base interactions energy: -473.778 where: short stacking energy: -221.352 Base-Backbone interact. energy: 1.498 local terms energy: -245.896712 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -809.822613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.822613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.022613 (E_RNA) where: Base-Base interactions energy: -473.168 where: short stacking energy: -196.613 Base-Backbone interact. energy: -2.390 local terms energy: -197.464816 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -817.794133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.794133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.794133 (E_RNA) where: Base-Base interactions energy: -474.048 where: short stacking energy: -194.080 Base-Backbone interact. energy: -1.401 local terms energy: -207.345156 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -764.657639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.657639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.657639 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -173.921 Base-Backbone interact. energy: -1.186 local terms energy: -204.312704 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -704.403021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.403021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803021 (E_RNA) where: Base-Base interactions energy: -397.611 where: short stacking energy: -169.686 Base-Backbone interact. energy: 4.884 local terms energy: -191.076166 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1037.762968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.762968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.762968 (E_RNA) where: Base-Base interactions energy: -611.623 where: short stacking energy: -281.356 Base-Backbone interact. energy: -0.494 local terms energy: -290.645949 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -976.956302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.956302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.156302 (E_RNA) where: Base-Base interactions energy: -565.366 where: short stacking energy: -263.113 Base-Backbone interact. energy: -1.822 local terms energy: -272.968469 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -945.803918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.803918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.003918 (E_RNA) where: Base-Base interactions energy: -542.966 where: short stacking energy: -244.857 Base-Backbone interact. energy: -1.703 local terms energy: -264.334886 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -72.339 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -959.173222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.173222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.973222 (E_RNA) where: Base-Base interactions energy: -559.448 where: short stacking energy: -265.187 Base-Backbone interact. energy: -0.314 local terms energy: -266.210786 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -75.699 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -900.872577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.872577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.072577 (E_RNA) where: Base-Base interactions energy: -523.047 where: short stacking energy: -224.918 Base-Backbone interact. energy: 1.438 local terms energy: -242.463445 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -870.591761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.591761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.791761 (E_RNA) where: Base-Base interactions energy: -517.860 where: short stacking energy: -212.787 Base-Backbone interact. energy: -0.460 local terms energy: -215.471380 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -804.815458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.815458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.015458 (E_RNA) where: Base-Base interactions energy: -455.617 where: short stacking energy: -183.309 Base-Backbone interact. energy: 0.590 local terms energy: -212.988287 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -811.165355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.365355 (E_RNA) where: Base-Base interactions energy: -460.888 where: short stacking energy: -195.886 Base-Backbone interact. energy: -0.743 local terms energy: -212.734288 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -787.598853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.598853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.598853 (E_RNA) where: Base-Base interactions energy: -445.439 where: short stacking energy: -182.169 Base-Backbone interact. energy: 0.391 local terms energy: -207.550418 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -699.936245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.936245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136245 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -170.222 Base-Backbone interact. energy: -1.253 local terms energy: -183.991272 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1040.078146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.078146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.078146 (E_RNA) where: Base-Base interactions energy: -601.242 where: short stacking energy: -268.626 Base-Backbone interact. energy: 1.513 local terms energy: -305.349258 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -82.200 Dist. restrs. and SS energy: -135.000 (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: 375 Temperature: 0.950000 Total energy: -983.610894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.610894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.410894 (E_RNA) where: Base-Base interactions energy: -568.355 where: short stacking energy: -266.054 Base-Backbone interact. energy: -0.355 local terms energy: -281.700805 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -84.802 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -964.086637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.086637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.086637 (E_RNA) where: Base-Base interactions energy: -550.482 where: short stacking energy: -255.855 Base-Backbone interact. energy: -0.218 local terms energy: -278.387133 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: -135.000 (S_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: 375 Temperature: 1.050000 Total energy: -937.433407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.433407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.633407 (E_RNA) where: Base-Base interactions energy: -535.164 where: short stacking energy: -250.492 Base-Backbone interact. energy: -0.613 local terms energy: -264.856106 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -909.779974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.779974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.779974 (E_RNA) where: Base-Base interactions energy: -521.083 where: short stacking energy: -215.584 Base-Backbone interact. energy: -0.378 local terms energy: -253.319433 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -879.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.530254 (E_RNA) where: Base-Base interactions energy: -509.892 where: short stacking energy: -223.579 Base-Backbone interact. energy: -1.360 local terms energy: -237.277560 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -804.475910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.475910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.475910 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -191.258 Base-Backbone interact. energy: 0.753 local terms energy: -224.222078 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -793.129020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.129020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.329020 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -177.002 Base-Backbone interact. energy: 0.555 local terms energy: -218.590339 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -776.155969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.155969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.355969 (E_RNA) where: Base-Base interactions energy: -450.178 where: short stacking energy: -175.842 Base-Backbone interact. energy: -1.970 local terms energy: -187.207204 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -695.583415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.583415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983415 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -168.252 Base-Backbone interact. energy: 0.700 local terms energy: -187.441949 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1032.388221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.388221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.388221 (E_RNA) where: Base-Base interactions energy: -606.787 where: short stacking energy: -270.915 Base-Backbone interact. energy: 0.823 local terms energy: -291.423609 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -78.505 Dist. restrs. and SS energy: -135.000 (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: 376 Temperature: 0.950000 Total energy: -971.498349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.498349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.698349 (E_RNA) where: Base-Base interactions energy: -553.165 where: short stacking energy: -254.889 Base-Backbone interact. energy: -1.415 local terms energy: -280.118316 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -952.221135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.221135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.221135 (E_RNA) where: Base-Base interactions energy: -559.545 where: short stacking energy: -254.324 Base-Backbone interact. energy: -0.452 local terms energy: -257.224720 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -911.415860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.415860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.415860 (E_RNA) where: Base-Base interactions energy: -512.824 where: short stacking energy: -223.425 Base-Backbone interact. energy: -0.517 local terms energy: -263.074691 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -920.350335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.350335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.350335 (E_RNA) where: Base-Base interactions energy: -527.491 where: short stacking energy: -224.960 Base-Backbone interact. energy: -0.168 local terms energy: -257.691181 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -879.757796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.757796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.557796 (E_RNA) where: Base-Base interactions energy: -499.629 where: short stacking energy: -203.248 Base-Backbone interact. energy: -0.906 local terms energy: -246.022080 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -817.025887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.025887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.225887 (E_RNA) where: Base-Base interactions energy: -467.054 where: short stacking energy: -200.382 Base-Backbone interact. energy: -2.265 local terms energy: -210.906635 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -788.112105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.112105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.512105 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -182.679 Base-Backbone interact. energy: -1.087 local terms energy: -217.354301 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -781.599730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.599730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.399730 (E_RNA) where: Base-Base interactions energy: -441.810 where: short stacking energy: -185.053 Base-Backbone interact. energy: -1.704 local terms energy: -204.885954 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -709.762605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.762605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562605 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -166.149 Base-Backbone interact. energy: 1.840 local terms energy: -182.023979 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1057.096528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.096528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.296528 (E_RNA) where: Base-Base interactions energy: -624.385 where: short stacking energy: -293.943 Base-Backbone interact. energy: -1.491 local terms energy: -294.419948 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -85.980 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -986.460121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.460121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.460121 (E_RNA) where: Base-Base interactions energy: -578.776 where: short stacking energy: -264.392 Base-Backbone interact. energy: -0.457 local terms energy: -272.227095 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -80.384 Dist. restrs. and SS energy: -135.000 (S_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: 377 Temperature: 1.000000 Total energy: -970.964443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.964443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.164443 (E_RNA) where: Base-Base interactions energy: -564.106 where: short stacking energy: -241.058 Base-Backbone interact. energy: 1.360 local terms energy: -271.417782 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -924.127650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.527650 (E_RNA) where: Base-Base interactions energy: -527.249 where: short stacking energy: -236.411 Base-Backbone interact. energy: -0.465 local terms energy: -266.813912 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -911.741248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.741248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.741248 (E_RNA) where: Base-Base interactions energy: -537.011 where: short stacking energy: -238.206 Base-Backbone interact. energy: -0.770 local terms energy: -238.960432 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -847.212622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.212622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.012622 (E_RNA) where: Base-Base interactions energy: -480.341 where: short stacking energy: -207.363 Base-Backbone interact. energy: -0.778 local terms energy: -232.893067 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -815.957916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.957916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.957916 (E_RNA) where: Base-Base interactions energy: -484.923 where: short stacking energy: -198.352 Base-Backbone interact. energy: 0.378 local terms energy: -205.412377 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: -126.000 (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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -822.261495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.261495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.461495 (E_RNA) where: Base-Base interactions energy: -454.761 where: short stacking energy: -196.890 Base-Backbone interact. energy: -0.055 local terms energy: -230.645444 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -779.494536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.494536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.494536 (E_RNA) where: Base-Base interactions energy: -445.884 where: short stacking energy: -191.244 Base-Backbone interact. energy: 0.528 local terms energy: -199.138647 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -691.176524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.176524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176524 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.500 local terms energy: -183.131149 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: -126.000 (S_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: 378 Temperature: 0.900000 Total energy: -1042.725060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.725060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.525060 (E_RNA) where: Base-Base interactions energy: -613.133 where: short stacking energy: -289.814 Base-Backbone interact. energy: -0.981 local terms energy: -295.411546 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -65.807 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -87.227 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -989.312827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.312827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.512827 (E_RNA) where: Base-Base interactions energy: -579.790 where: short stacking energy: -280.957 Base-Backbone interact. energy: 1.317 local terms energy: -274.039897 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -80.878 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -974.967995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.967995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.167995 (E_RNA) where: Base-Base interactions energy: -561.492 where: short stacking energy: -262.959 Base-Backbone interact. energy: -0.481 local terms energy: -276.194809 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -78.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -913.801984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.801984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.801984 (E_RNA) where: Base-Base interactions energy: -519.702 where: short stacking energy: -226.804 Base-Backbone interact. energy: -1.106 local terms energy: -257.994181 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -900.915325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.915325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.915325 (E_RNA) where: Base-Base interactions energy: -531.271 where: short stacking energy: -237.409 Base-Backbone interact. energy: 0.448 local terms energy: -235.091524 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -853.986165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.986165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.986165 (E_RNA) where: Base-Base interactions energy: -477.231 where: short stacking energy: -213.891 Base-Backbone interact. energy: 0.685 local terms energy: -242.440897 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -826.091201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.091201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.291201 (E_RNA) where: Base-Base interactions energy: -458.076 where: short stacking energy: -197.578 Base-Backbone interact. energy: -1.117 local terms energy: -230.099080 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -787.108484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.108484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.908484 (E_RNA) where: Base-Base interactions energy: -465.691 where: short stacking energy: -193.608 Base-Backbone interact. energy: 2.432 local terms energy: -190.650169 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: -133.200 (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: 378 Temperature: 1.300000 Total energy: -774.241603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.241603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.841603 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.279 local terms energy: -211.878135 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -690.569581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.569581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.769581 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -154.080 Base-Backbone interact. energy: 2.896 local terms energy: -188.054447 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1047.535676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.535676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.735676 (E_RNA) where: Base-Base interactions energy: -613.743 where: short stacking energy: -284.917 Base-Backbone interact. energy: -1.424 local terms energy: -295.568229 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -990.609723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.609723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.409723 (E_RNA) where: Base-Base interactions energy: -564.500 where: short stacking energy: -258.280 Base-Backbone interact. energy: -0.631 local terms energy: -292.279099 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -86.133 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -990.213254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.213254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.213254 (E_RNA) where: Base-Base interactions energy: -580.702 where: short stacking energy: -278.784 Base-Backbone interact. energy: -1.616 local terms energy: -272.894658 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -76.187 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -908.677912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.677912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.877912 (E_RNA) where: Base-Base interactions energy: -507.687 where: short stacking energy: -215.653 Base-Backbone interact. energy: -0.531 local terms energy: -263.659707 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -910.662657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.662657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.662657 (E_RNA) where: Base-Base interactions energy: -510.487 where: short stacking energy: -241.586 Base-Backbone interact. energy: -1.068 local terms energy: -264.107666 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -75.138 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -862.879197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.879197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.079197 (E_RNA) where: Base-Base interactions energy: -507.380 where: short stacking energy: -223.073 Base-Backbone interact. energy: -0.044 local terms energy: -218.655645 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -822.469702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.469702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.269702 (E_RNA) where: Base-Base interactions energy: -458.743 where: short stacking energy: -197.425 Base-Backbone interact. energy: -0.478 local terms energy: -230.048786 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -814.345307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.345307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.545307 (E_RNA) where: Base-Base interactions energy: -455.729 where: short stacking energy: -206.407 Base-Backbone interact. energy: -1.716 local terms energy: -220.101072 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -768.535093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.535093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.935093 (E_RNA) where: Base-Base interactions energy: -448.370 where: short stacking energy: -183.033 Base-Backbone interact. energy: 2.242 local terms energy: -192.806449 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -710.261235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.261235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861235 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -164.599 Base-Backbone interact. energy: 1.761 local terms energy: -201.110812 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1019.249265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.249265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.249265 (E_RNA) where: Base-Base interactions energy: -599.040 where: short stacking energy: -283.342 Base-Backbone interact. energy: -0.638 local terms energy: -284.571144 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -81.985 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1024.862656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.862656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.862656 (E_RNA) where: Base-Base interactions energy: -598.013 where: short stacking energy: -272.324 Base-Backbone interact. energy: -0.621 local terms energy: -291.228975 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -84.546 Dist. restrs. and SS energy: -135.000 (S_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: 380 Temperature: 1.000000 Total energy: -980.265330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.265330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.465330 (E_RNA) where: Base-Base interactions energy: -556.221 where: short stacking energy: -260.419 Base-Backbone interact. energy: -1.887 local terms energy: -285.357966 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -79.654 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -897.503704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.503704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.503704 (E_RNA) where: Base-Base interactions energy: -507.416 where: short stacking energy: -224.133 Base-Backbone interact. energy: 1.904 local terms energy: -256.992071 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -925.011170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.011170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.011170 (E_RNA) where: Base-Base interactions energy: -555.476 where: short stacking energy: -254.846 Base-Backbone interact. energy: -0.246 local terms energy: -234.288666 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -839.113852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.113852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.313852 (E_RNA) where: Base-Base interactions energy: -465.817 where: short stacking energy: -198.929 Base-Backbone interact. energy: -0.214 local terms energy: -236.283326 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -815.893200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.893200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.693200 (E_RNA) where: Base-Base interactions energy: -463.362 where: short stacking energy: -190.880 Base-Backbone interact. energy: 0.463 local terms energy: -219.794285 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -799.520012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.520012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.720012 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -183.833 Base-Backbone interact. energy: -0.703 local terms energy: -218.444872 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -765.884848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.884848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.684848 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.512 local terms energy: -208.772201 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -695.478574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.478574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878574 (E_RNA) where: Base-Base interactions energy: -376.063 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.592 local terms energy: -198.224044 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1031.714170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.714170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.914170 (E_RNA) where: Base-Base interactions energy: -608.706 where: short stacking energy: -270.840 Base-Backbone interact. energy: -1.412 local terms energy: -284.796578 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1019.962482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.962482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.162482 (E_RNA) where: Base-Base interactions energy: -602.739 where: short stacking energy: -274.628 Base-Backbone interact. energy: -1.009 local terms energy: -279.414834 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -83.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -964.178141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.178141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.378141 (E_RNA) where: Base-Base interactions energy: -560.647 where: short stacking energy: -271.643 Base-Backbone interact. energy: -0.262 local terms energy: -266.468593 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -81.056 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -944.262330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.262330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.062330 (E_RNA) where: Base-Base interactions energy: -549.813 where: short stacking energy: -241.847 Base-Backbone interact. energy: -0.006 local terms energy: -261.243495 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -76.113 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -880.173108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.173108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.973108 (E_RNA) where: Base-Base interactions energy: -521.082 where: short stacking energy: -233.969 Base-Backbone interact. energy: -2.342 local terms energy: -223.549216 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -824.172787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.172787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.372787 (E_RNA) where: Base-Base interactions energy: -473.939 where: short stacking energy: -196.721 Base-Backbone interact. energy: -0.890 local terms energy: -212.544310 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -834.824505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.824505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.824505 (E_RNA) where: Base-Base interactions energy: -460.299 where: short stacking energy: -191.839 Base-Backbone interact. energy: -2.203 local terms energy: -237.322211 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -786.952138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.952138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.752138 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -192.617 Base-Backbone interact. energy: -0.379 local terms energy: -210.395223 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -761.144252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.144252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.344252 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -182.187 Base-Backbone interact. energy: 2.411 local terms energy: -194.439383 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -717.673830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.673830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273830 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -157.722 Base-Backbone interact. energy: -1.078 local terms energy: -194.226092 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1035.866370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.866370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.066370 (E_RNA) where: Base-Base interactions energy: -606.834 where: short stacking energy: -273.986 Base-Backbone interact. energy: 0.413 local terms energy: -292.645180 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -83.952 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1004.094874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.094874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.094874 (E_RNA) where: Base-Base interactions energy: -575.047 where: short stacking energy: -261.905 Base-Backbone interact. energy: -0.851 local terms energy: -293.196954 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: -135.000 (S_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: 382 Temperature: 1.000000 Total energy: -966.393540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.393540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.393540 (E_RNA) where: Base-Base interactions energy: -554.788 where: short stacking energy: -266.086 Base-Backbone interact. energy: -0.602 local terms energy: -276.003591 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -958.748864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.748864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.948864 (E_RNA) where: Base-Base interactions energy: -557.433 where: short stacking energy: -250.024 Base-Backbone interact. energy: 1.887 local terms energy: -266.402357 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -71.778 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -894.989560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.989560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.189560 (E_RNA) where: Base-Base interactions energy: -514.502 where: short stacking energy: -211.975 Base-Backbone interact. energy: -0.343 local terms energy: -243.345149 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -829.455493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.455493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.655493 (E_RNA) where: Base-Base interactions energy: -460.358 where: short stacking energy: -204.545 Base-Backbone interact. energy: -1.518 local terms energy: -230.780066 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -843.540000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.540000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.740000 (E_RNA) where: Base-Base interactions energy: -468.157 where: short stacking energy: -210.609 Base-Backbone interact. energy: 0.018 local terms energy: -238.601088 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -763.027966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.027966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.427966 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -177.618 Base-Backbone interact. energy: -0.576 local terms energy: -208.349181 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -754.082322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.082322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.082322 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -187.165 Base-Backbone interact. energy: -0.008 local terms energy: -194.926962 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: -126.000 (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: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -768.005475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.005475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.405475 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -171.265 Base-Backbone interact. energy: 0.061 local terms energy: -213.839797 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1043.525872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.525872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.525872 (E_RNA) where: Base-Base interactions energy: -618.201 where: short stacking energy: -289.873 Base-Backbone interact. energy: -2.125 local terms energy: -288.199832 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -85.166 Dist. restrs. and SS energy: -135.000 (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: 383 Temperature: 0.950000 Total energy: -1008.681461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.681461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.881461 (E_RNA) where: Base-Base interactions energy: -576.202 where: short stacking energy: -255.731 Base-Backbone interact. energy: -1.150 local terms energy: -294.529792 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -85.005 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -955.313472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.313472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.513472 (E_RNA) where: Base-Base interactions energy: -538.283 where: short stacking energy: -240.600 Base-Backbone interact. energy: -0.707 local terms energy: -279.523937 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -71.134 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -941.152015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.152015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.352015 (E_RNA) where: Base-Base interactions energy: -544.867 where: short stacking energy: -249.801 Base-Backbone interact. energy: 1.026 local terms energy: -260.510755 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -70.993 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -911.125045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.125045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.725045 (E_RNA) where: Base-Base interactions energy: -505.982 where: short stacking energy: -231.492 Base-Backbone interact. energy: 4.233 local terms energy: -277.975444 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -829.245336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.245336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.245336 (E_RNA) where: Base-Base interactions energy: -461.523 where: short stacking energy: -186.907 Base-Backbone interact. energy: -0.665 local terms energy: -232.057156 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -839.829986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.829986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.829986 (E_RNA) where: Base-Base interactions energy: -482.280 where: short stacking energy: -202.095 Base-Backbone interact. energy: 0.285 local terms energy: -222.835059 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -757.601732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.601732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.601732 (E_RNA) where: Base-Base interactions energy: -423.933 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.494 local terms energy: -198.175190 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -742.909234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.909234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509234 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.763 local terms energy: -177.231558 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -757.771961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.771961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.771961 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -159.135 Base-Backbone interact. energy: -1.592 local terms energy: -198.260704 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: -135.000 (S_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: 384 Temperature: 0.900000 Total energy: -1041.913047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.913047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.113047 (E_RNA) where: Base-Base interactions energy: -619.085 where: short stacking energy: -292.405 Base-Backbone interact. energy: -0.962 local terms energy: -285.066626 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -86.442 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1002.228906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.228906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.428906 (E_RNA) where: Base-Base interactions energy: -591.035 where: short stacking energy: -274.763 Base-Backbone interact. energy: -0.735 local terms energy: -273.659007 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -84.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -994.282389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.282389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.082389 (E_RNA) where: Base-Base interactions energy: -581.354 where: short stacking energy: -260.318 Base-Backbone interact. energy: -0.378 local terms energy: -279.349933 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -86.668 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -933.047963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.047963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.247963 (E_RNA) where: Base-Base interactions energy: -537.305 where: short stacking energy: -242.862 Base-Backbone interact. energy: 2.348 local terms energy: -261.290283 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -903.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.999239 (E_RNA) where: Base-Base interactions energy: -523.082 where: short stacking energy: -224.908 Base-Backbone interact. energy: 2.226 local terms energy: -248.144009 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -65.692 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -826.165042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.165042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.965042 (E_RNA) where: Base-Base interactions energy: -480.178 where: short stacking energy: -205.791 Base-Backbone interact. energy: 0.815 local terms energy: -213.601458 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -835.669101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.669101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.669101 (E_RNA) where: Base-Base interactions energy: -482.384 where: short stacking energy: -216.556 Base-Backbone interact. energy: 4.826 local terms energy: -223.110892 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -765.317759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.317759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.117759 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -162.588 Base-Backbone interact. energy: -1.155 local terms energy: -213.579818 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -789.289585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.289585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.889585 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -185.189 Base-Backbone interact. energy: -0.773 local terms energy: -216.982927 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -740.439204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.439204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839204 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.786 local terms energy: -206.009236 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1024.912858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.912858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.912858 (E_RNA) where: Base-Base interactions energy: -595.652 where: short stacking energy: -271.259 Base-Backbone interact. energy: -0.350 local terms energy: -293.911486 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -84.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1006.166117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.166117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.366117 (E_RNA) where: Base-Base interactions energy: -585.183 where: short stacking energy: -275.315 Base-Backbone interact. energy: -0.315 local terms energy: -283.868715 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -64.625 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -79.600 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -969.063517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.063517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.063517 (E_RNA) where: Base-Base interactions energy: -581.705 where: short stacking energy: -259.972 Base-Backbone interact. energy: -1.886 local terms energy: -250.471736 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: -135.000 (S_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: 385 Temperature: 1.050000 Total energy: -919.417429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.417429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.617429 (E_RNA) where: Base-Base interactions energy: -532.391 where: short stacking energy: -243.954 Base-Backbone interact. energy: -0.384 local terms energy: -249.842915 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -879.011878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.011878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.011878 (E_RNA) where: Base-Base interactions energy: -500.336 where: short stacking energy: -210.775 Base-Backbone interact. energy: -1.217 local terms energy: -242.458839 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -831.373100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.373100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.573100 (E_RNA) where: Base-Base interactions energy: -474.398 where: short stacking energy: -195.294 Base-Backbone interact. energy: -1.623 local terms energy: -218.552088 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -833.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.024549 (E_RNA) where: Base-Base interactions energy: -466.876 where: short stacking energy: -205.653 Base-Backbone interact. energy: 0.902 local terms energy: -231.051217 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -789.965268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.965268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.165268 (E_RNA) where: Base-Base interactions energy: -456.214 where: short stacking energy: -180.436 Base-Backbone interact. energy: -0.716 local terms energy: -196.235214 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: -136.800 (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: 385 Temperature: 1.300000 Total energy: -744.882403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.882403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.482403 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -177.655 Base-Backbone interact. energy: 0.296 local terms energy: -219.800500 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -739.564449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.564449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.364449 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -173.108 Base-Backbone interact. energy: 1.370 local terms energy: -203.852027 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1002.541893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.541893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.741893 (E_RNA) where: Base-Base interactions energy: -579.759 where: short stacking energy: -269.504 Base-Backbone interact. energy: -1.819 local terms energy: -284.163401 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1021.285119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.285119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.485119 (E_RNA) where: Base-Base interactions energy: -607.257 where: short stacking energy: -276.327 Base-Backbone interact. energy: -0.035 local terms energy: -277.192911 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -87.318 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -967.607179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.607179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.607179 (E_RNA) where: Base-Base interactions energy: -558.727 where: short stacking energy: -261.214 Base-Backbone interact. energy: -1.665 local terms energy: -272.215283 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: -135.000 (S_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: 386 Temperature: 1.050000 Total energy: -941.700856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.700856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.900856 (E_RNA) where: Base-Base interactions energy: -549.260 where: short stacking energy: -242.043 Base-Backbone interact. energy: -1.059 local terms energy: -254.581775 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -881.872047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.872047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.072047 (E_RNA) where: Base-Base interactions energy: -508.933 where: short stacking energy: -214.211 Base-Backbone interact. energy: -1.399 local terms energy: -234.739615 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -828.295255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.295255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.495255 (E_RNA) where: Base-Base interactions energy: -471.470 where: short stacking energy: -209.160 Base-Backbone interact. energy: 1.493 local terms energy: -221.518292 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -59.483 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -837.131062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.131062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.131062 (E_RNA) where: Base-Base interactions energy: -461.308 where: short stacking energy: -192.458 Base-Backbone interact. energy: -1.667 local terms energy: -239.156387 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -808.999854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.999854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.199854 (E_RNA) where: Base-Base interactions energy: -460.387 where: short stacking energy: -191.192 Base-Backbone interact. energy: -1.369 local terms energy: -210.443866 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -716.764266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.764266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164266 (E_RNA) where: Base-Base interactions energy: -384.978 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.594 local terms energy: -201.592609 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -731.751388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.751388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.551388 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.508 local terms energy: -196.266000 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1011.623982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.623982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.823982 (E_RNA) where: Base-Base interactions energy: -582.974 where: short stacking energy: -268.480 Base-Backbone interact. energy: -0.037 local terms energy: -291.812662 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -82.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1031.229728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.229728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.429728 (E_RNA) where: Base-Base interactions energy: -612.549 where: short stacking energy: -284.663 Base-Backbone interact. energy: -1.004 local terms energy: -280.876756 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -85.021 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -974.226658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.226658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.026658 (E_RNA) where: Base-Base interactions energy: -571.622 where: short stacking energy: -273.138 Base-Backbone interact. energy: -0.275 local terms energy: -269.129458 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -952.045987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.045987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.045987 (E_RNA) where: Base-Base interactions energy: -548.325 where: short stacking energy: -257.604 Base-Backbone interact. energy: 1.172 local terms energy: -269.893399 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -75.023 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -887.358240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.358240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.558240 (E_RNA) where: Base-Base interactions energy: -502.656 where: short stacking energy: -230.138 Base-Backbone interact. energy: -2.369 local terms energy: -245.533125 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -850.134186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.134186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.734186 (E_RNA) where: Base-Base interactions energy: -491.106 where: short stacking energy: -203.165 Base-Backbone interact. energy: -1.641 local terms energy: -225.987773 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -796.041416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.041416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.841416 (E_RNA) where: Base-Base interactions energy: -452.296 where: short stacking energy: -189.398 Base-Backbone interact. energy: 0.532 local terms energy: -211.077292 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -798.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.763755 (E_RNA) where: Base-Base interactions energy: -457.570 where: short stacking energy: -197.125 Base-Backbone interact. energy: -0.378 local terms energy: -205.815870 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -754.678960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.678960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.478960 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -166.556 Base-Backbone interact. energy: -1.018 local terms energy: -187.345020 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -725.639666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.639666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.439666 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -182.461 Base-Backbone interact. energy: -0.222 local terms energy: -179.872799 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1042.010321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.010321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.810321 (E_RNA) where: Base-Base interactions energy: -624.054 where: short stacking energy: -291.062 Base-Backbone interact. energy: -0.190 local terms energy: -284.566035 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1002.959718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.959718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.159718 (E_RNA) where: Base-Base interactions energy: -589.242 where: short stacking energy: -273.685 Base-Backbone interact. energy: -0.010 local terms energy: -276.907713 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -84.605 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -958.095497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.095497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.295497 (E_RNA) where: Base-Base interactions energy: -563.686 where: short stacking energy: -243.471 Base-Backbone interact. energy: -0.863 local terms energy: -256.747140 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -71.310 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -946.614940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.614940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.614940 (E_RNA) where: Base-Base interactions energy: -556.263 where: short stacking energy: -239.115 Base-Backbone interact. energy: -0.598 local terms energy: -254.753814 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -901.760493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.760493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.560493 (E_RNA) where: Base-Base interactions energy: -510.666 where: short stacking energy: -229.232 Base-Backbone interact. energy: -1.888 local terms energy: -256.006371 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -836.027665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.027665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.027665 (E_RNA) where: Base-Base interactions energy: -489.152 where: short stacking energy: -214.975 Base-Backbone interact. energy: -0.209 local terms energy: -211.666910 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -816.536437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.536437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.536437 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -193.523 Base-Backbone interact. energy: -0.092 local terms energy: -235.286255 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -797.465515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.465515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.265515 (E_RNA) where: Base-Base interactions energy: -451.313 where: short stacking energy: -185.675 Base-Backbone interact. energy: 1.063 local terms energy: -214.014993 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -735.876112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.876112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876112 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.401 local terms energy: -186.777591 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: -135.000 (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: 388 Temperature: 1.350000 Total energy: -723.893445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.893445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093445 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -166.671 Base-Backbone interact. energy: -1.632 local terms energy: -166.145862 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1055.187082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.187082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.387082 (E_RNA) where: Base-Base interactions energy: -614.648 where: short stacking energy: -295.613 Base-Backbone interact. energy: -0.902 local terms energy: -302.836584 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -62.149 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -87.391 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1000.167371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.167371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.167371 (E_RNA) where: Base-Base interactions energy: -584.421 where: short stacking energy: -274.462 Base-Backbone interact. energy: -0.139 local terms energy: -280.607199 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -79.996 Dist. restrs. and SS energy: -135.000 (S_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: 389 Temperature: 1.000000 Total energy: -959.982017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.982017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.182017 (E_RNA) where: Base-Base interactions energy: -561.777 where: short stacking energy: -254.706 Base-Backbone interact. energy: -0.423 local terms energy: -260.981865 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -945.638155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.638155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.638155 (E_RNA) where: Base-Base interactions energy: -542.680 where: short stacking energy: -235.518 Base-Backbone interact. energy: -0.972 local terms energy: -266.985576 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -910.427643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.427643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.627643 (E_RNA) where: Base-Base interactions energy: -532.832 where: short stacking energy: -236.188 Base-Backbone interact. energy: 0.065 local terms energy: -240.860634 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -840.740979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.740979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.940979 (E_RNA) where: Base-Base interactions energy: -470.003 where: short stacking energy: -210.094 Base-Backbone interact. energy: -0.400 local terms energy: -233.538231 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -816.480216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.480216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.680216 (E_RNA) where: Base-Base interactions energy: -455.858 where: short stacking energy: -198.945 Base-Backbone interact. energy: -0.594 local terms energy: -223.228344 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -805.063872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.063872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.263872 (E_RNA) where: Base-Base interactions energy: -456.607 where: short stacking energy: -202.317 Base-Backbone interact. energy: -0.191 local terms energy: -211.465306 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: -136.800 (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: 389 Temperature: 1.300000 Total energy: -738.982568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.982568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182568 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -168.897 Base-Backbone interact. energy: -1.265 local terms energy: -181.643636 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -759.433408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.433408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.233408 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.788 local terms energy: -207.991632 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1036.533931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.533931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.733931 (E_RNA) where: Base-Base interactions energy: -602.981 where: short stacking energy: -279.766 Base-Backbone interact. energy: -0.609 local terms energy: -296.143891 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -997.360307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.360307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.160307 (E_RNA) where: Base-Base interactions energy: -584.254 where: short stacking energy: -263.311 Base-Backbone interact. energy: 2.990 local terms energy: -282.896185 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -83.366 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -958.077511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.077511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.877511 (E_RNA) where: Base-Base interactions energy: -552.882 where: short stacking energy: -240.487 Base-Backbone interact. energy: 0.179 local terms energy: -272.174847 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -66.236 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -947.998485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.998485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.998485 (E_RNA) where: Base-Base interactions energy: -556.436 where: short stacking energy: -262.762 Base-Backbone interact. energy: -1.722 local terms energy: -254.840578 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -73.748 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -898.492435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.492435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.692435 (E_RNA) where: Base-Base interactions energy: -517.188 where: short stacking energy: -213.122 Base-Backbone interact. energy: -0.898 local terms energy: -243.605909 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -871.565497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.565497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.765497 (E_RNA) where: Base-Base interactions energy: -498.919 where: short stacking energy: -212.778 Base-Backbone interact. energy: -0.425 local terms energy: -235.422009 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -849.436428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.436428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.436428 (E_RNA) where: Base-Base interactions energy: -478.038 where: short stacking energy: -194.031 Base-Backbone interact. energy: 1.025 local terms energy: -237.423265 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -782.619066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.619066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.819066 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -183.396 Base-Backbone interact. energy: -1.658 local terms energy: -209.695533 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -760.360261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.360261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.360261 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -178.728 Base-Backbone interact. energy: -0.587 local terms energy: -195.916613 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -722.780430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.780430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980430 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -161.823 Base-Backbone interact. energy: -1.473 local terms energy: -176.054810 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1037.489862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.489862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.689862 (E_RNA) where: Base-Base interactions energy: -616.496 where: short stacking energy: -277.117 Base-Backbone interact. energy: -0.752 local terms energy: -283.441235 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -81.859 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1004.161781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.161781 (E_RNA) where: Base-Base interactions energy: -593.179 where: short stacking energy: -273.713 Base-Backbone interact. energy: -0.258 local terms energy: -275.725032 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -994.792562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.792562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.992562 (E_RNA) where: Base-Base interactions energy: -583.839 where: short stacking energy: -259.894 Base-Backbone interact. energy: 1.388 local terms energy: -275.541884 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -81.685 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -920.618495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.618495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.618495 (E_RNA) where: Base-Base interactions energy: -545.651 where: short stacking energy: -243.256 Base-Backbone interact. energy: -2.493 local terms energy: -237.474192 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -915.882344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.882344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.882344 (E_RNA) where: Base-Base interactions energy: -516.663 where: short stacking energy: -221.030 Base-Backbone interact. energy: -1.650 local terms energy: -262.568775 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -68.031 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -839.954020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.954020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.754020 (E_RNA) where: Base-Base interactions energy: -472.305 where: short stacking energy: -213.554 Base-Backbone interact. energy: -0.407 local terms energy: -234.042571 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -886.577541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.577541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.577541 (E_RNA) where: Base-Base interactions energy: -507.195 where: short stacking energy: -212.160 Base-Backbone interact. energy: -0.154 local terms energy: -244.227738 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -61.311 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -792.118535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.118535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.318535 (E_RNA) where: Base-Base interactions energy: -451.978 where: short stacking energy: -175.938 Base-Backbone interact. energy: 2.605 local terms energy: -205.945440 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -792.482795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.482795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.682795 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -175.746 Base-Backbone interact. energy: -0.779 local terms energy: -212.107185 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -758.055708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.055708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.855708 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -193.473 Base-Backbone interact. energy: -1.308 local terms energy: -178.452604 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1009.673667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.673667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.873667 (E_RNA) where: Base-Base interactions energy: -611.853 where: short stacking energy: -282.470 Base-Backbone interact. energy: 1.783 local terms energy: -262.803360 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -72.502 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1009.727503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.727503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.927503 (E_RNA) where: Base-Base interactions energy: -585.917 where: short stacking energy: -279.222 Base-Backbone interact. energy: -0.111 local terms energy: -286.898599 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -79.331 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -980.457524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.457524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.657524 (E_RNA) where: Base-Base interactions energy: -569.895 where: short stacking energy: -251.334 Base-Backbone interact. energy: -0.553 local terms energy: -273.209381 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -76.882 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -926.449963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.449963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.649963 (E_RNA) where: Base-Base interactions energy: -541.809 where: short stacking energy: -245.416 Base-Backbone interact. energy: 0.964 local terms energy: -248.804731 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -955.121234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.121234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.321234 (E_RNA) where: Base-Base interactions energy: -551.621 where: short stacking energy: -244.179 Base-Backbone interact. energy: 0.242 local terms energy: -266.942382 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -847.249873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.249873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.449873 (E_RNA) where: Base-Base interactions energy: -499.155 where: short stacking energy: -210.840 Base-Backbone interact. energy: -0.957 local terms energy: -210.338412 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -871.577677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.577677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.177677 (E_RNA) where: Base-Base interactions energy: -501.800 where: short stacking energy: -220.182 Base-Backbone interact. energy: 0.250 local terms energy: -238.626933 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -798.625110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.625110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.625110 (E_RNA) where: Base-Base interactions energy: -447.202 where: short stacking energy: -186.395 Base-Backbone interact. energy: -0.118 local terms energy: -216.304954 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -783.219524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.219524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.019524 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -184.797 Base-Backbone interact. energy: -1.161 local terms energy: -203.442733 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -751.841876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.841876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.841876 (E_RNA) where: Base-Base interactions energy: -441.530 where: short stacking energy: -183.525 Base-Backbone interact. energy: -2.148 local terms energy: -173.163529 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: -135.000 (S_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: 393 Temperature: 0.900000 Total energy: -1010.173132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.173132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.373132 (E_RNA) where: Base-Base interactions energy: -582.129 where: short stacking energy: -270.702 Base-Backbone interact. energy: -0.520 local terms energy: -290.724049 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -76.911 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1022.649770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.649770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.849770 (E_RNA) where: Base-Base interactions energy: -619.637 where: short stacking energy: -286.238 Base-Backbone interact. energy: -2.062 local terms energy: -264.149901 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -80.598 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -992.288016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.288016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.288016 (E_RNA) where: Base-Base interactions energy: -564.292 where: short stacking energy: -248.717 Base-Backbone interact. energy: -0.351 local terms energy: -292.645618 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -74.198 Dist. restrs. and SS energy: -135.000 (S_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: 393 Temperature: 1.050000 Total energy: -929.351231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.351231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.951231 (E_RNA) where: Base-Base interactions energy: -533.401 where: short stacking energy: -232.341 Base-Backbone interact. energy: -0.103 local terms energy: -264.447132 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -912.588222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.588222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.788222 (E_RNA) where: Base-Base interactions energy: -515.617 where: short stacking energy: -236.239 Base-Backbone interact. energy: -1.519 local terms energy: -258.652197 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -874.247298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.247298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.447298 (E_RNA) where: Base-Base interactions energy: -517.520 where: short stacking energy: -222.611 Base-Backbone interact. energy: 0.421 local terms energy: -220.348831 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -833.054361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.054361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.254361 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -208.151 Base-Backbone interact. energy: 0.087 local terms energy: -222.394332 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -787.900682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.900682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.900682 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -181.944 Base-Backbone interact. energy: -0.163 local terms energy: -207.628234 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -763.164251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.164251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.564251 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -174.676 Base-Backbone interact. energy: 0.779 local terms energy: -206.306115 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -749.633293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.633293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.433293 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.630 local terms energy: -195.999675 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1035.626690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.626690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.626690 (E_RNA) where: Base-Base interactions energy: -613.646 where: short stacking energy: -290.214 Base-Backbone interact. energy: -1.036 local terms energy: -285.943834 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -989.484632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.484632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.684632 (E_RNA) where: Base-Base interactions energy: -579.409 where: short stacking energy: -269.343 Base-Backbone interact. energy: -0.434 local terms energy: -272.840842 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -998.080449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.080449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.280449 (E_RNA) where: Base-Base interactions energy: -586.078 where: short stacking energy: -265.374 Base-Backbone interact. energy: 0.377 local terms energy: -275.580115 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -77.513 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -918.769798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.769798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.769798 (E_RNA) where: Base-Base interactions energy: -536.140 where: short stacking energy: -233.955 Base-Backbone interact. energy: -1.196 local terms energy: -246.433368 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -876.288594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.288594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.488594 (E_RNA) where: Base-Base interactions energy: -480.119 where: short stacking energy: -212.367 Base-Backbone interact. energy: -0.957 local terms energy: -258.412216 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -896.680837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.680837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.880837 (E_RNA) where: Base-Base interactions energy: -516.304 where: short stacking energy: -226.995 Base-Backbone interact. energy: -0.532 local terms energy: -243.045122 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -838.906054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.906054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.706054 (E_RNA) where: Base-Base interactions energy: -479.915 where: short stacking energy: -203.660 Base-Backbone interact. energy: -0.965 local terms energy: -224.825632 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -795.602042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.602042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.402042 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -196.501 Base-Backbone interact. energy: 0.569 local terms energy: -216.286809 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -751.257080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.257080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257080 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.755 local terms energy: -201.223083 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -763.591909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.591909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.791909 (E_RNA) where: Base-Base interactions energy: -448.907 where: short stacking energy: -182.044 Base-Backbone interact. energy: 1.188 local terms energy: -179.073675 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1043.728371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.728371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.728371 (E_RNA) where: Base-Base interactions energy: -611.855 where: short stacking energy: -288.736 Base-Backbone interact. energy: -1.151 local terms energy: -295.722569 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -61.037 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -86.073 Dist. restrs. and SS energy: -135.000 (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: 395 Temperature: 0.950000 Total energy: -1003.313721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.313721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.313721 (E_RNA) where: Base-Base interactions energy: -581.257 where: short stacking energy: -246.224 Base-Backbone interact. energy: -0.936 local terms energy: -286.120125 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -82.265 Dist. restrs. and SS energy: -135.000 (S_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: 395 Temperature: 1.000000 Total energy: -968.180887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.180887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.180887 (E_RNA) where: Base-Base interactions energy: -559.549 where: short stacking energy: -245.216 Base-Backbone interact. energy: -0.312 local terms energy: -273.320581 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: -135.000 (S_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: -925.947577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.947577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.147577 (E_RNA) where: Base-Base interactions energy: -533.359 where: short stacking energy: -238.890 Base-Backbone interact. energy: -1.075 local terms energy: -254.713885 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -877.162219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.162219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.962219 (E_RNA) where: Base-Base interactions energy: -516.531 where: short stacking energy: -240.986 Base-Backbone interact. energy: 2.147 local terms energy: -229.577911 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -893.609301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.609301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.609301 (E_RNA) where: Base-Base interactions energy: -504.666 where: short stacking energy: -233.856 Base-Backbone interact. energy: -0.195 local terms energy: -253.748124 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -66.748 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -842.543348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.543348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.743349 (E_RNA) where: Base-Base interactions energy: -477.098 where: short stacking energy: -214.879 Base-Backbone interact. energy: -0.123 local terms energy: -228.522325 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -786.906976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.906976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.506976 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -181.720 Base-Backbone interact. energy: -1.277 local terms energy: -219.726365 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -723.068541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.068541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068541 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.632 local terms energy: -178.628748 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -736.324393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.324393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324393 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -178.003 Base-Backbone interact. energy: -0.274 local terms energy: -173.651126 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: -135.000 (S_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: 396 Temperature: 0.900000 Total energy: -1032.103747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.103747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.303747 (E_RNA) where: Base-Base interactions energy: -601.079 where: short stacking energy: -267.631 Base-Backbone interact. energy: 0.581 local terms energy: -294.804934 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -82.578 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1040.243135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.243135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.443135 (E_RNA) where: Base-Base interactions energy: -617.183 where: short stacking energy: -296.462 Base-Backbone interact. energy: -0.590 local terms energy: -285.670845 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -81.664 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -967.798174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.798174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.798174 (E_RNA) where: Base-Base interactions energy: -545.876 where: short stacking energy: -252.332 Base-Backbone interact. energy: -1.049 local terms energy: -285.873001 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: -135.000 (S_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: -939.902861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.902861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.902861 (E_RNA) where: Base-Base interactions energy: -535.590 where: short stacking energy: -252.946 Base-Backbone interact. energy: -0.726 local terms energy: -268.587390 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -74.137 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -907.833980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.833980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.833981 (E_RNA) where: Base-Base interactions energy: -523.400 where: short stacking energy: -245.779 Base-Backbone interact. energy: 0.910 local terms energy: -250.344350 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -883.257307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.257307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.257307 (E_RNA) where: Base-Base interactions energy: -515.991 where: short stacking energy: -222.905 Base-Backbone interact. energy: -0.417 local terms energy: -231.848730 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -61.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -844.277591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.277591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.077591 (E_RNA) where: Base-Base interactions energy: -465.534 where: short stacking energy: -202.253 Base-Backbone interact. energy: 0.137 local terms energy: -245.680271 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: -133.200 (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: 396 Temperature: 1.250000 Total energy: -804.968313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.968313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.768313 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -197.833 Base-Backbone interact. energy: -0.202 local terms energy: -223.886897 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -766.581197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.581197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.781197 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -172.100 Base-Backbone interact. energy: 4.367 local terms energy: -216.824201 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -697.678947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.678947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.478947 (E_RNA) where: Base-Base interactions energy: -391.566 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.578 local terms energy: -181.334935 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1039.181628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.181628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.381628 (E_RNA) where: Base-Base interactions energy: -612.747 where: short stacking energy: -282.216 Base-Backbone interact. energy: -1.074 local terms energy: -288.560620 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -84.751 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1029.102204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.102204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.302204 (E_RNA) where: Base-Base interactions energy: -601.473 where: short stacking energy: -287.104 Base-Backbone interact. energy: -1.193 local terms energy: -289.635710 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -88.992 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -981.732692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.732692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.332692 (E_RNA) where: Base-Base interactions energy: -579.417 where: short stacking energy: -269.498 Base-Backbone interact. energy: -0.599 local terms energy: -270.317091 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -78.717 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -926.510355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.510355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.710355 (E_RNA) where: Base-Base interactions energy: -543.764 where: short stacking energy: -246.398 Base-Backbone interact. energy: -0.193 local terms energy: -245.754013 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -892.161172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.161172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.361172 (E_RNA) where: Base-Base interactions energy: -501.037 where: short stacking energy: -231.940 Base-Backbone interact. energy: -1.189 local terms energy: -253.135681 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -888.347690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.347690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.547690 (E_RNA) where: Base-Base interactions energy: -509.038 where: short stacking energy: -222.931 Base-Backbone interact. energy: -0.839 local terms energy: -241.670615 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -851.673709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.673709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.473709 (E_RNA) where: Base-Base interactions energy: -467.127 where: short stacking energy: -213.077 Base-Backbone interact. energy: -1.630 local terms energy: -249.716152 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: -133.200 (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: 397 Temperature: 1.250000 Total energy: -800.410314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.410314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.610314 (E_RNA) where: Base-Base interactions energy: -450.319 where: short stacking energy: -190.149 Base-Backbone interact. energy: -0.165 local terms energy: -213.126116 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -742.643561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.643561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243561 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -149.915 Base-Backbone interact. energy: 5.802 local terms energy: -214.462741 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -698.642433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.642433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.242433 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -155.372 Base-Backbone interact. energy: 0.610 local terms energy: -178.490226 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: -122.400 (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: 398 Temperature: 0.900000 Total energy: -1038.673541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.673541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.873541 (E_RNA) where: Base-Base interactions energy: -615.712 where: short stacking energy: -290.950 Base-Backbone interact. energy: 0.716 local terms energy: -286.876618 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -86.249 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1016.520277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.520277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.520277 (E_RNA) where: Base-Base interactions energy: -599.221 where: short stacking energy: -278.600 Base-Backbone interact. energy: -1.001 local terms energy: -281.298361 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -78.078 Dist. restrs. and SS energy: -135.000 (S_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: 398 Temperature: 1.000000 Total energy: -983.306858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.306858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.106858 (E_RNA) where: Base-Base interactions energy: -580.460 where: short stacking energy: -262.637 Base-Backbone interact. energy: -0.654 local terms energy: -268.993070 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -70.565 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -956.975585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.975585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.175585 (E_RNA) where: Base-Base interactions energy: -552.405 where: short stacking energy: -251.278 Base-Backbone interact. energy: 0.052 local terms energy: -267.823248 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -79.424 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -903.132872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.132872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.132872 (E_RNA) where: Base-Base interactions energy: -500.422 where: short stacking energy: -216.876 Base-Backbone interact. energy: -0.154 local terms energy: -267.556974 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: -135.000 (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: 398 Temperature: 1.150000 Total energy: -867.717996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.717996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.517996 (E_RNA) where: Base-Base interactions energy: -473.535 where: short stacking energy: -200.700 Base-Backbone interact. energy: -0.388 local terms energy: -260.595568 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -835.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.761705 (E_RNA) where: Base-Base interactions energy: -468.696 where: short stacking energy: -194.742 Base-Backbone interact. energy: -0.250 local terms energy: -234.815931 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -824.032919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.032919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.232919 (E_RNA) where: Base-Base interactions energy: -465.252 where: short stacking energy: -195.379 Base-Backbone interact. energy: 0.005 local terms energy: -221.986151 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: -136.800 (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: 398 Temperature: 1.300000 Total energy: -741.790351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.790351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.990351 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -164.035 Base-Backbone interact. energy: 1.480 local terms energy: -187.020064 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -713.281123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.281123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281123 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -184.666 Base-Backbone interact. energy: -0.408 local terms energy: -190.303916 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1045.095541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.095541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.295541 (E_RNA) where: Base-Base interactions energy: -609.332 where: short stacking energy: -286.620 Base-Backbone interact. energy: -1.987 local terms energy: -296.976361 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -87.632 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1016.906476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.906476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.106476 (E_RNA) where: Base-Base interactions energy: -597.971 where: short stacking energy: -268.052 Base-Backbone interact. energy: -1.675 local terms energy: -280.461105 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1000.885317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.885317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.085317 (E_RNA) where: Base-Base interactions energy: -602.587 where: short stacking energy: -269.809 Base-Backbone interact. energy: -1.272 local terms energy: -260.225916 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -962.540917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.540917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.540917 (E_RNA) where: Base-Base interactions energy: -548.610 where: short stacking energy: -239.180 Base-Backbone interact. energy: 0.817 local terms energy: -279.748532 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -911.985439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.985439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.985439 (E_RNA) where: Base-Base interactions energy: -529.736 where: short stacking energy: -231.608 Base-Backbone interact. energy: -0.495 local terms energy: -246.754346 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: -135.000 (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: 399 Temperature: 1.150000 Total energy: -847.689418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.689418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.289418 (E_RNA) where: Base-Base interactions energy: -484.139 where: short stacking energy: -232.833 Base-Backbone interact. energy: 2.313 local terms energy: -234.462934 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -861.348601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.348601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.348601 (E_RNA) where: Base-Base interactions energy: -479.050 where: short stacking energy: -212.762 Base-Backbone interact. energy: -0.591 local terms energy: -246.707522 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -852.396825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.396825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.996825 (E_RNA) where: Base-Base interactions energy: -491.905 where: short stacking energy: -235.307 Base-Backbone interact. energy: -1.085 local terms energy: -228.007434 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -735.935020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.935020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.135020 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -180.180 Base-Backbone interact. energy: 1.119 local terms energy: -176.006585 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -716.657638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.657638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.857638 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -163.211 Base-Backbone interact. energy: -1.737 local terms energy: -206.284270 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1006.106323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.106323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.306323 (E_RNA) where: Base-Base interactions energy: -600.752 where: short stacking energy: -268.968 Base-Backbone interact. energy: -2.905 local terms energy: -265.649231 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1022.895800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.895800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.895800 (E_RNA) where: Base-Base interactions energy: -598.495 where: short stacking energy: -273.009 Base-Backbone interact. energy: -0.422 local terms energy: -288.979008 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -82.257 Dist. restrs. and SS energy: -135.000 (S_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: 400 Temperature: 1.000000 Total energy: -1004.676256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.676256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.876256 (E_RNA) where: Base-Base interactions energy: -597.193 where: short stacking energy: -277.232 Base-Backbone interact. energy: -0.433 local terms energy: -279.250571 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -80.305 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -945.756585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.756585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.356585 (E_RNA) where: Base-Base interactions energy: -547.203 where: short stacking energy: -257.155 Base-Backbone interact. energy: 0.059 local terms energy: -267.212233 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -895.738663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.738663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.938663 (E_RNA) where: Base-Base interactions energy: -504.075 where: short stacking energy: -216.562 Base-Backbone interact. energy: -0.059 local terms energy: -254.805223 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -848.338086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.338086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.738086 (E_RNA) where: Base-Base interactions energy: -470.690 where: short stacking energy: -209.368 Base-Backbone interact. energy: -0.076 local terms energy: -247.971417 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -833.737943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.737943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.537943 (E_RNA) where: Base-Base interactions energy: -473.823 where: short stacking energy: -224.083 Base-Backbone interact. energy: -0.253 local terms energy: -226.461943 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -833.651017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.651017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.451017 (E_RNA) where: Base-Base interactions energy: -465.542 where: short stacking energy: -186.912 Base-Backbone interact. energy: 0.169 local terms energy: -235.078203 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -733.837487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.837487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.237487 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -164.396 Base-Backbone interact. energy: -2.217 local terms energy: -214.940610 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -720.773676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.773676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.373676 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -175.676 Base-Backbone interact. energy: -0.905 local terms energy: -189.184004 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1006.891978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.891978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.091978 (E_RNA) where: Base-Base interactions energy: -597.490 where: short stacking energy: -267.071 Base-Backbone interact. energy: 0.025 local terms energy: -272.627359 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1011.844986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.844986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.044986 (E_RNA) where: Base-Base interactions energy: -590.126 where: short stacking energy: -264.231 Base-Backbone interact. energy: -0.288 local terms energy: -284.631079 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -76.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1033.199345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.199345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.399345 (E_RNA) where: Base-Base interactions energy: -598.908 where: short stacking energy: -280.761 Base-Backbone interact. energy: 4.264 local terms energy: -301.755774 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -84.654 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -968.386510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.386510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.186510 (E_RNA) where: Base-Base interactions energy: -562.586 where: short stacking energy: -262.351 Base-Backbone interact. energy: -1.874 local terms energy: -270.726728 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -920.441496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.441496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.041496 (E_RNA) where: Base-Base interactions energy: -561.295 where: short stacking energy: -231.389 Base-Backbone interact. energy: -2.218 local terms energy: -225.528557 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -857.943950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.943950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.143950 (E_RNA) where: Base-Base interactions energy: -487.177 where: short stacking energy: -215.104 Base-Backbone interact. energy: 1.264 local terms energy: -235.230637 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -842.610867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.610867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.410867 (E_RNA) where: Base-Base interactions energy: -462.188 where: short stacking energy: -202.790 Base-Backbone interact. energy: 1.110 local terms energy: -248.332710 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -804.402316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.402316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.202316 (E_RNA) where: Base-Base interactions energy: -466.736 where: short stacking energy: -204.476 Base-Backbone interact. energy: -0.385 local terms energy: -204.080447 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -723.374053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.374053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774053 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -156.697 Base-Backbone interact. energy: 2.075 local terms energy: -202.149099 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -742.190999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.190999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.190999 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -153.515 Base-Backbone interact. energy: -1.855 local terms energy: -190.993349 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: -135.000 (S_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: 402 Temperature: 0.900000 Total energy: -1047.845982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.845982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.845982 (E_RNA) where: Base-Base interactions energy: -608.333 where: short stacking energy: -271.764 Base-Backbone interact. energy: -1.291 local terms energy: -303.222633 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -85.843 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -995.515019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.515019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.315019 (E_RNA) where: Base-Base interactions energy: -575.761 where: short stacking energy: -260.856 Base-Backbone interact. energy: -0.199 local terms energy: -286.355021 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -990.862988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.862988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.862988 (E_RNA) where: Base-Base interactions energy: -572.486 where: short stacking energy: -284.667 Base-Backbone interact. energy: -0.254 local terms energy: -283.122780 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -982.893028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.893028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.093028 (E_RNA) where: Base-Base interactions energy: -557.894 where: short stacking energy: -258.204 Base-Backbone interact. energy: -0.461 local terms energy: -287.738534 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -909.521985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.521985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.121985 (E_RNA) where: Base-Base interactions energy: -542.138 where: short stacking energy: -240.292 Base-Backbone interact. energy: -0.961 local terms energy: -235.022870 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -868.919873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.919873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.119873 (E_RNA) where: Base-Base interactions energy: -485.470 where: short stacking energy: -216.048 Base-Backbone interact. energy: -0.645 local terms energy: -246.005257 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -832.833834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.833834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.633834 (E_RNA) where: Base-Base interactions energy: -476.064 where: short stacking energy: -213.439 Base-Backbone interact. energy: 0.351 local terms energy: -223.920176 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -817.079420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.079420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.479420 (E_RNA) where: Base-Base interactions energy: -460.443 where: short stacking energy: -187.587 Base-Backbone interact. energy: -0.607 local terms energy: -226.430205 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -703.070358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.070358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270358 (E_RNA) where: Base-Base interactions energy: -384.127 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.664 local terms energy: -190.479575 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -760.320102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.120102 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -173.459 Base-Backbone interact. energy: -1.188 local terms energy: -187.214211 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1018.783194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.783194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.783194 (E_RNA) where: Base-Base interactions energy: -595.624 where: short stacking energy: -270.488 Base-Backbone interact. energy: -1.128 local terms energy: -287.031413 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -87.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -983.755828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.755828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.955828 (E_RNA) where: Base-Base interactions energy: -578.491 where: short stacking energy: -259.666 Base-Backbone interact. energy: 0.070 local terms energy: -268.534848 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -972.398998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.398998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.198998 (E_RNA) where: Base-Base interactions energy: -569.457 where: short stacking energy: -250.946 Base-Backbone interact. energy: -0.976 local terms energy: -268.765920 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -82.329 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -930.547211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.547211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.747211 (E_RNA) where: Base-Base interactions energy: -537.208 where: short stacking energy: -236.454 Base-Backbone interact. energy: -1.744 local terms energy: -254.794991 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -950.556330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.556330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.556330 (E_RNA) where: Base-Base interactions energy: -567.093 where: short stacking energy: -239.576 Base-Backbone interact. energy: -0.811 local terms energy: -247.652214 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: -135.000 (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: 403 Temperature: 1.150000 Total energy: -835.586160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.586160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.386160 (E_RNA) where: Base-Base interactions energy: -474.362 where: short stacking energy: -199.563 Base-Backbone interact. energy: -1.099 local terms energy: -226.924662 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -859.469535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.469535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.269535 (E_RNA) where: Base-Base interactions energy: -490.412 where: short stacking energy: -215.302 Base-Backbone interact. energy: 1.399 local terms energy: -237.256599 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -813.784637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.784637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.584637 (E_RNA) where: Base-Base interactions energy: -460.039 where: short stacking energy: -211.521 Base-Backbone interact. energy: -0.984 local terms energy: -219.561442 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -744.208945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.208945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.408945 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.909 local terms energy: -213.550472 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -746.166814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.166814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766814 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -164.907 Base-Backbone interact. energy: 0.030 local terms energy: -193.833664 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: -131.400 (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: 404 Temperature: 0.900000 Total energy: -1036.786828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.786828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.986828 (E_RNA) where: Base-Base interactions energy: -610.297 where: short stacking energy: -289.355 Base-Backbone interact. energy: -1.519 local terms energy: -288.170248 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -84.737 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1017.896840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.896840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.096840 (E_RNA) where: Base-Base interactions energy: -598.057 where: short stacking energy: -284.071 Base-Backbone interact. energy: -0.465 local terms energy: -282.574722 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -88.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -983.912634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.912634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.912634 (E_RNA) where: Base-Base interactions energy: -575.247 where: short stacking energy: -258.567 Base-Backbone interact. energy: -1.134 local terms energy: -272.531007 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: -135.000 (S_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: -917.699685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.699685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.699685 (E_RNA) where: Base-Base interactions energy: -503.880 where: short stacking energy: -239.781 Base-Backbone interact. energy: -0.355 local terms energy: -278.464828 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -937.636318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.636318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.836318 (E_RNA) where: Base-Base interactions energy: -549.923 where: short stacking energy: -259.947 Base-Backbone interact. energy: -0.474 local terms energy: -250.439517 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -73.171 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -837.070116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.070116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.070116 (E_RNA) where: Base-Base interactions energy: -480.544 where: short stacking energy: -212.059 Base-Backbone interact. energy: 0.817 local terms energy: -222.343695 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -823.289038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.289038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.089038 (E_RNA) where: Base-Base interactions energy: -460.858 where: short stacking energy: -189.739 Base-Backbone interact. energy: 0.536 local terms energy: -229.767176 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: -133.200 (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: 404 Temperature: 1.250000 Total energy: -823.444410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.444410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.644410 (E_RNA) where: Base-Base interactions energy: -451.823 where: short stacking energy: -192.689 Base-Backbone interact. energy: -1.630 local terms energy: -233.191170 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: -136.800 (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: 404 Temperature: 1.300000 Total energy: -721.972029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.972029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172029 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -163.860 Base-Backbone interact. energy: 1.825 local terms energy: -189.328613 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -778.995506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.995506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.795506 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -180.223 Base-Backbone interact. energy: -0.434 local terms energy: -202.562133 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1032.282980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.282980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.282980 (E_RNA) where: Base-Base interactions energy: -590.185 where: short stacking energy: -276.262 Base-Backbone interact. energy: -1.307 local terms energy: -305.791016 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: -135.000 (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: 405 Temperature: 0.950000 Total energy: -1000.034579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.034579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.234579 (E_RNA) where: Base-Base interactions energy: -573.534 where: short stacking energy: -266.811 Base-Backbone interact. energy: -0.770 local terms energy: -288.930458 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -80.951 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -971.908024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.908024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.108024 (E_RNA) where: Base-Base interactions energy: -559.714 where: short stacking energy: -257.670 Base-Backbone interact. energy: -0.197 local terms energy: -275.196820 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -78.724 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -933.826445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.826445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.826445 (E_RNA) where: Base-Base interactions energy: -533.220 where: short stacking energy: -238.657 Base-Backbone interact. energy: -1.382 local terms energy: -264.224234 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -947.562796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.562796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.762796 (E_RNA) where: Base-Base interactions energy: -531.817 where: short stacking energy: -244.548 Base-Backbone interact. energy: -0.284 local terms energy: -278.662726 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -837.749539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.749539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.949539 (E_RNA) where: Base-Base interactions energy: -474.359 where: short stacking energy: -207.382 Base-Backbone interact. energy: -0.678 local terms energy: -225.912626 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -834.926665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.926665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.126665 (E_RNA) where: Base-Base interactions energy: -471.479 where: short stacking energy: -197.614 Base-Backbone interact. energy: 0.199 local terms energy: -226.846773 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -823.235134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.235134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.235134 (E_RNA) where: Base-Base interactions energy: -468.268 where: short stacking energy: -196.776 Base-Backbone interact. energy: -0.459 local terms energy: -219.508354 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -728.770359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.770359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170359 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -166.852 Base-Backbone interact. energy: 2.907 local terms energy: -191.945142 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -744.713791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.713791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.313791 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.636 local terms energy: -201.927226 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1021.332002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.332002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.332002 (E_RNA) where: Base-Base interactions energy: -603.648 where: short stacking energy: -280.277 Base-Backbone interact. energy: -0.054 local terms energy: -282.630290 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1024.401073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.401073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.601073 (E_RNA) where: Base-Base interactions energy: -607.913 where: short stacking energy: -286.243 Base-Backbone interact. energy: 1.140 local terms energy: -280.827820 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -999.497317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.497317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.697317 (E_RNA) where: Base-Base interactions energy: -588.291 where: short stacking energy: -266.433 Base-Backbone interact. energy: -1.267 local terms energy: -273.139618 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -77.903 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -930.045283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.045283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.045283 (E_RNA) where: Base-Base interactions energy: -553.951 where: short stacking energy: -247.047 Base-Backbone interact. energy: 0.011 local terms energy: -241.105566 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -957.610755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.610755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.410755 (E_RNA) where: Base-Base interactions energy: -558.824 where: short stacking energy: -249.440 Base-Backbone interact. energy: -1.515 local terms energy: -264.071710 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -76.661 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -839.140255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.140255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.940255 (E_RNA) where: Base-Base interactions energy: -474.938 where: short stacking energy: -212.068 Base-Backbone interact. energy: -0.509 local terms energy: -230.493479 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -823.799369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.799369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.999369 (E_RNA) where: Base-Base interactions energy: -473.024 where: short stacking energy: -224.491 Base-Backbone interact. energy: -0.397 local terms energy: -213.578441 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -822.847701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.847701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.847701 (E_RNA) where: Base-Base interactions energy: -461.980 where: short stacking energy: -202.371 Base-Backbone interact. energy: -0.246 local terms energy: -225.621344 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -798.139570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.139570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.939570 (E_RNA) where: Base-Base interactions energy: -464.094 where: short stacking energy: -194.587 Base-Backbone interact. energy: -0.930 local terms energy: -199.915602 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -732.804249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.804249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.004249 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.051 local terms energy: -199.437287 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1020.658556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.658556 (E_RNA) where: Base-Base interactions energy: -585.950 where: short stacking energy: -265.519 Base-Backbone interact. energy: -0.818 local terms energy: -298.890646 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -80.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1020.072011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.072011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.272011 (E_RNA) where: Base-Base interactions energy: -592.508 where: short stacking energy: -269.413 Base-Backbone interact. energy: -0.543 local terms energy: -290.220730 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -78.184 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -979.284199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.284199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.284199 (E_RNA) where: Base-Base interactions energy: -562.803 where: short stacking energy: -251.519 Base-Backbone interact. energy: -0.115 local terms energy: -281.365777 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -74.096 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -981.942194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.942194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.142194 (E_RNA) where: Base-Base interactions energy: -568.218 where: short stacking energy: -257.274 Base-Backbone interact. energy: 1.251 local terms energy: -278.175655 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -61.867 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -74.642 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -918.643598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.643598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.643598 (E_RNA) where: Base-Base interactions energy: -534.412 where: short stacking energy: -240.406 Base-Backbone interact. energy: -0.644 local terms energy: -248.587816 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -845.794103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.794103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.794103 (E_RNA) where: Base-Base interactions energy: -483.558 where: short stacking energy: -209.162 Base-Backbone interact. energy: 0.165 local terms energy: -227.401076 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -807.666985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.666985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.466985 (E_RNA) where: Base-Base interactions energy: -461.189 where: short stacking energy: -200.832 Base-Backbone interact. energy: -0.330 local terms energy: -212.947866 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -825.161601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.161601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.361601 (E_RNA) where: Base-Base interactions energy: -454.079 where: short stacking energy: -191.780 Base-Backbone interact. energy: -0.625 local terms energy: -233.658065 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -785.279929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.279929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.479929 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -180.055 Base-Backbone interact. energy: -1.896 local terms energy: -210.441794 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -720.128056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.128056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128056 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -163.878 Base-Backbone interact. energy: -1.307 local terms energy: -192.146392 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: -126.000 (S_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: 408 Temperature: 0.900000 Total energy: -1036.747949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.747949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.747949 (E_RNA) where: Base-Base interactions energy: -608.722 where: short stacking energy: -289.119 Base-Backbone interact. energy: -0.904 local terms energy: -292.121582 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -84.407 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1008.690670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.690670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.490670 (E_RNA) where: Base-Base interactions energy: -605.950 where: short stacking energy: -276.793 Base-Backbone interact. energy: -0.589 local terms energy: -268.951293 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -81.224 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -950.488091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.488091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.288091 (E_RNA) where: Base-Base interactions energy: -545.757 where: short stacking energy: -252.894 Base-Backbone interact. energy: 1.332 local terms energy: -272.863758 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -60.672 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -935.213317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.213317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.413317 (E_RNA) where: Base-Base interactions energy: -543.290 where: short stacking energy: -249.111 Base-Backbone interact. energy: -0.587 local terms energy: -254.536265 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: -136.800 (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: 408 Temperature: 1.100000 Total energy: -878.636375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.636375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.236375 (E_RNA) where: Base-Base interactions energy: -502.512 where: short stacking energy: -245.486 Base-Backbone interact. energy: -0.487 local terms energy: -244.236760 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -888.031426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.031426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.231426 (E_RNA) where: Base-Base interactions energy: -506.392 where: short stacking energy: -227.459 Base-Backbone interact. energy: -0.744 local terms energy: -244.095350 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -806.197496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.197496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.797496 (E_RNA) where: Base-Base interactions energy: -454.126 where: short stacking energy: -203.974 Base-Backbone interact. energy: -0.764 local terms energy: -219.908012 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -813.947923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.947923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.947923 (E_RNA) where: Base-Base interactions energy: -469.433 where: short stacking energy: -196.467 Base-Backbone interact. energy: 0.067 local terms energy: -209.581256 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -723.859192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.859192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259192 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.251 local terms energy: -191.211288 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -776.648239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.648239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.448239 (E_RNA) where: Base-Base interactions energy: -447.430 where: short stacking energy: -184.336 Base-Backbone interact. energy: -0.106 local terms energy: -195.912301 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1030.863516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.863516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.063516 (E_RNA) where: Base-Base interactions energy: -604.646 where: short stacking energy: -285.951 Base-Backbone interact. energy: -1.094 local terms energy: -288.322798 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -83.654 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1025.651762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.651762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.851762 (E_RNA) where: Base-Base interactions energy: -589.541 where: short stacking energy: -277.746 Base-Backbone interact. energy: -0.444 local terms energy: -298.866602 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -84.130 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -980.380259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.380259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.580259 (E_RNA) where: Base-Base interactions energy: -576.964 where: short stacking energy: -266.947 Base-Backbone interact. energy: -2.221 local terms energy: -264.394708 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -935.004237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.004237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.004237 (E_RNA) where: Base-Base interactions energy: -538.633 where: short stacking energy: -251.914 Base-Backbone interact. energy: -0.585 local terms energy: -260.785735 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -69.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -873.878993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.878993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.078993 (E_RNA) where: Base-Base interactions energy: -501.681 where: short stacking energy: -223.376 Base-Backbone interact. energy: -0.539 local terms energy: -234.859573 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -922.496275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.496275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.496275 (E_RNA) where: Base-Base interactions energy: -525.668 where: short stacking energy: -242.580 Base-Backbone interact. energy: -1.881 local terms energy: -259.947365 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -74.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -797.243029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.243029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.243029 (E_RNA) where: Base-Base interactions energy: -451.052 where: short stacking energy: -187.830 Base-Backbone interact. energy: -1.814 local terms energy: -209.376762 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -817.052622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.052622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.652622 (E_RNA) where: Base-Base interactions energy: -459.485 where: short stacking energy: -197.784 Base-Backbone interact. energy: -0.332 local terms energy: -225.835876 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -773.531448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.531448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.331448 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.717 local terms energy: -214.210431 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -759.006789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.006789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.206789 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.559 local terms energy: -192.503854 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1013.158150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.158150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.358150 (E_RNA) where: Base-Base interactions energy: -594.022 where: short stacking energy: -274.872 Base-Backbone interact. energy: -0.709 local terms energy: -281.626795 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -74.659 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1016.095306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.095306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.095306 (E_RNA) where: Base-Base interactions energy: -600.362 where: short stacking energy: -277.175 Base-Backbone interact. energy: -0.256 local terms energy: -280.477838 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -89.856 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -931.953698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.953698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.553698 (E_RNA) where: Base-Base interactions energy: -533.074 where: short stacking energy: -228.629 Base-Backbone interact. energy: 0.038 local terms energy: -267.517915 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: -131.400 (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: 410 Temperature: 1.050000 Total energy: -896.415378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.415378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.415378 (E_RNA) where: Base-Base interactions energy: -512.311 where: short stacking energy: -220.522 Base-Backbone interact. energy: -0.445 local terms energy: -248.659293 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -854.688508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.688508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.288508 (E_RNA) where: Base-Base interactions energy: -483.986 where: short stacking energy: -211.437 Base-Backbone interact. energy: -0.512 local terms energy: -238.791040 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -886.194430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.194430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.994430 (E_RNA) where: Base-Base interactions energy: -505.011 where: short stacking energy: -218.053 Base-Backbone interact. energy: -0.203 local terms energy: -247.780122 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -864.499740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.499740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.699740 (E_RNA) where: Base-Base interactions energy: -489.913 where: short stacking energy: -221.709 Base-Backbone interact. energy: -1.357 local terms energy: -236.430128 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -805.588062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.588062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.788062 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -183.212 Base-Backbone interact. energy: -1.487 local terms energy: -226.035488 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -770.206643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.206643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.006643 (E_RNA) where: Base-Base interactions energy: -452.809 where: short stacking energy: -183.368 Base-Backbone interact. energy: -0.221 local terms energy: -183.976384 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -749.512854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.512854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.712854 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.860 local terms energy: -210.756885 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1004.361308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.361308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.361308 (E_RNA) where: Base-Base interactions energy: -593.385 where: short stacking energy: -279.677 Base-Backbone interact. energy: -0.776 local terms energy: -275.200194 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1019.088055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.088055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.288055 (E_RNA) where: Base-Base interactions energy: -596.255 where: short stacking energy: -273.889 Base-Backbone interact. energy: 0.589 local terms energy: -286.622678 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -80.046 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -989.019520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.019520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.019520 (E_RNA) where: Base-Base interactions energy: -579.283 where: short stacking energy: -269.255 Base-Backbone interact. energy: -1.896 local terms energy: -272.840630 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: -135.000 (S_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: 411 Temperature: 1.050000 Total energy: -895.731571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.731571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.731571 (E_RNA) where: Base-Base interactions energy: -502.418 where: short stacking energy: -236.239 Base-Backbone interact. energy: -0.174 local terms energy: -258.139433 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -863.196654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.196654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.396654 (E_RNA) where: Base-Base interactions energy: -488.627 where: short stacking energy: -220.512 Base-Backbone interact. energy: -0.292 local terms energy: -237.476977 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -867.766180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.766180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.766180 (E_RNA) where: Base-Base interactions energy: -483.164 where: short stacking energy: -224.206 Base-Backbone interact. energy: -1.022 local terms energy: -248.580416 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -889.002110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.002110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.002110 (E_RNA) where: Base-Base interactions energy: -504.186 where: short stacking energy: -228.809 Base-Backbone interact. energy: -0.150 local terms energy: -249.666059 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -824.695115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.695115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.695115 (E_RNA) where: Base-Base interactions energy: -466.292 where: short stacking energy: -195.544 Base-Backbone interact. energy: -0.995 local terms energy: -222.408025 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -777.109717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.109717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.909717 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -179.239 Base-Backbone interact. energy: 0.531 local terms energy: -213.860915 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -742.600889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.600889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.400889 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -162.077 Base-Backbone interact. energy: -2.155 local terms energy: -192.551887 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1022.631802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.631802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.831802 (E_RNA) where: Base-Base interactions energy: -600.620 where: short stacking energy: -276.086 Base-Backbone interact. energy: -0.932 local terms energy: -284.279107 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1014.154399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.154399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.154399 (E_RNA) where: Base-Base interactions energy: -604.578 where: short stacking energy: -282.940 Base-Backbone interact. energy: -1.638 local terms energy: -272.938328 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -77.990 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -981.066375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.066375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.266375 (E_RNA) where: Base-Base interactions energy: -578.770 where: short stacking energy: -262.406 Base-Backbone interact. energy: -0.358 local terms energy: -265.138452 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -895.222443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.222443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.222443 (E_RNA) where: Base-Base interactions energy: -514.132 where: short stacking energy: -222.077 Base-Backbone interact. energy: -1.928 local terms energy: -244.162165 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -886.850658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.850658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.050658 (E_RNA) where: Base-Base interactions energy: -500.440 where: short stacking energy: -220.071 Base-Backbone interact. energy: -0.619 local terms energy: -248.991226 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -832.856708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.856708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.856708 (E_RNA) where: Base-Base interactions energy: -465.118 where: short stacking energy: -193.789 Base-Backbone interact. energy: -1.786 local terms energy: -230.952261 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -863.751967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.751967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.751967 (E_RNA) where: Base-Base interactions energy: -506.815 where: short stacking energy: -221.803 Base-Backbone interact. energy: -1.152 local terms energy: -220.785053 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -787.936264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.936264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.536264 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -181.790 Base-Backbone interact. energy: -1.494 local terms energy: -208.144636 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -770.173256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.173256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.173256 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -166.994 Base-Backbone interact. energy: 0.361 local terms energy: -202.487511 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -778.843069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.843069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.643069 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -179.694 Base-Backbone interact. energy: -1.095 local terms energy: -211.069364 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -996.136799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.136799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.136799 (E_RNA) where: Base-Base interactions energy: -580.531 where: short stacking energy: -265.911 Base-Backbone interact. energy: -1.295 local terms energy: -279.310021 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: -135.000 (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: 413 Temperature: 0.950000 Total energy: -973.002856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.002856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.002856 (E_RNA) where: Base-Base interactions energy: -568.494 where: short stacking energy: -257.503 Base-Backbone interact. energy: -0.410 local terms energy: -269.099541 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -986.563515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.563515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.363515 (E_RNA) where: Base-Base interactions energy: -580.983 where: short stacking energy: -268.610 Base-Backbone interact. energy: -0.394 local terms energy: -271.986888 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -78.616 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -895.229944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.229944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.429944 (E_RNA) where: Base-Base interactions energy: -498.415 where: short stacking energy: -224.361 Base-Backbone interact. energy: 0.058 local terms energy: -260.072964 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -880.780940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.780940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.980940 (E_RNA) where: Base-Base interactions energy: -516.320 where: short stacking energy: -237.296 Base-Backbone interact. energy: 0.203 local terms energy: -227.864100 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -886.032778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.032778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.232778 (E_RNA) where: Base-Base interactions energy: -505.078 where: short stacking energy: -224.963 Base-Backbone interact. energy: 0.751 local terms energy: -244.905976 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -822.179318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.179318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.579318 (E_RNA) where: Base-Base interactions energy: -469.279 where: short stacking energy: -219.341 Base-Backbone interact. energy: -0.021 local terms energy: -223.279986 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -814.241246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.241246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.241246 (E_RNA) where: Base-Base interactions energy: -454.444 where: short stacking energy: -188.643 Base-Backbone interact. energy: -0.755 local terms energy: -224.042466 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -783.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.567977 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.540 local terms energy: -196.981568 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -760.012202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.012202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.212202 (E_RNA) where: Base-Base interactions energy: -448.138 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.598 local terms energy: -174.476400 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -998.642667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.642667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.842667 (E_RNA) where: Base-Base interactions energy: -581.895 where: short stacking energy: -264.190 Base-Backbone interact. energy: 0.170 local terms energy: -280.117701 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -996.156606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.156606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.356606 (E_RNA) where: Base-Base interactions energy: -582.891 where: short stacking energy: -275.780 Base-Backbone interact. energy: -1.022 local terms energy: -275.444074 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -47.894 tors. eta vs tors. theta energy: -74.958 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -964.558074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.558074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.758074 (E_RNA) where: Base-Base interactions energy: -566.073 where: short stacking energy: -260.390 Base-Backbone interact. energy: -0.677 local terms energy: -261.008145 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -943.159262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.159262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.359262 (E_RNA) where: Base-Base interactions energy: -544.568 where: short stacking energy: -251.135 Base-Backbone interact. energy: -1.498 local terms energy: -260.293211 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -904.914867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.914867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.914867 (E_RNA) where: Base-Base interactions energy: -528.885 where: short stacking energy: -237.812 Base-Backbone interact. energy: -0.996 local terms energy: -240.033214 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -849.786207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.786207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.586207 (E_RNA) where: Base-Base interactions energy: -489.524 where: short stacking energy: -222.586 Base-Backbone interact. energy: -1.845 local terms energy: -225.217479 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -818.598961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.598961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.598961 (E_RNA) where: Base-Base interactions energy: -454.943 where: short stacking energy: -185.174 Base-Backbone interact. energy: -1.058 local terms energy: -227.597694 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -810.489616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.489616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.889616 (E_RNA) where: Base-Base interactions energy: -461.261 where: short stacking energy: -195.587 Base-Backbone interact. energy: -0.866 local terms energy: -218.762772 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -785.075349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.075349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.675349 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -187.704 Base-Backbone interact. energy: -0.682 local terms energy: -208.232573 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -754.359903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.359903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.359903 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.770 local terms energy: -199.846920 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: -135.000 (S_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: 415 Temperature: 0.900000 Total energy: -1012.385911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.385911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.985911 (E_RNA) where: Base-Base interactions energy: -601.381 where: short stacking energy: -255.913 Base-Backbone interact. energy: -0.944 local terms energy: -278.660829 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: -131.400 (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: 415 Temperature: 0.950000 Total energy: -990.199045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.199045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.399045 (E_RNA) where: Base-Base interactions energy: -571.509 where: short stacking energy: -275.006 Base-Backbone interact. energy: -1.854 local terms energy: -280.035771 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -965.719796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.719796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.519796 (E_RNA) where: Base-Base interactions energy: -576.517 where: short stacking energy: -269.624 Base-Backbone interact. energy: -0.681 local terms energy: -255.321970 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -955.415174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.415174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.615174 (E_RNA) where: Base-Base interactions energy: -559.215 where: short stacking energy: -253.470 Base-Backbone interact. energy: -1.179 local terms energy: -258.220769 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -74.573 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -911.066812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.066812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.266812 (E_RNA) where: Base-Base interactions energy: -523.499 where: short stacking energy: -233.177 Base-Backbone interact. energy: -0.068 local terms energy: -250.699706 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -844.926296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.926296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.726296 (E_RNA) where: Base-Base interactions energy: -463.739 where: short stacking energy: -206.579 Base-Backbone interact. energy: -0.339 local terms energy: -247.648472 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -835.996329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.996329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.796329 (E_RNA) where: Base-Base interactions energy: -472.728 where: short stacking energy: -195.700 Base-Backbone interact. energy: -0.760 local terms energy: -229.307734 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -787.370141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.370141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.370141 (E_RNA) where: Base-Base interactions energy: -449.913 where: short stacking energy: -189.731 Base-Backbone interact. energy: -0.767 local terms energy: -201.690895 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -786.424253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.424253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.624253 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.265 local terms energy: -206.730839 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -747.873196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.873196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.873196 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.130 local terms energy: -200.101631 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: -135.000 (S_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: 416 Temperature: 0.900000 Total energy: -1036.082693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.082693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.082693 (E_RNA) where: Base-Base interactions energy: -610.236 where: short stacking energy: -294.535 Base-Backbone interact. energy: -0.604 local terms energy: -290.242511 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -83.534 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1002.010249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.010249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.010249 (E_RNA) where: Base-Base interactions energy: -594.095 where: short stacking energy: -275.539 Base-Backbone interact. energy: -1.739 local terms energy: -271.176242 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -83.663 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -958.100419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.100419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.100419 (E_RNA) where: Base-Base interactions energy: -551.319 where: short stacking energy: -254.002 Base-Backbone interact. energy: 2.137 local terms energy: -273.918042 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -943.481173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.481173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.081173 (E_RNA) where: Base-Base interactions energy: -542.145 where: short stacking energy: -231.964 Base-Backbone interact. energy: -0.356 local terms energy: -269.579537 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -909.104971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.104971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.304971 (E_RNA) where: Base-Base interactions energy: -507.678 where: short stacking energy: -229.715 Base-Backbone interact. energy: -1.215 local terms energy: -263.412570 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -870.055268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.055268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.855268 (E_RNA) where: Base-Base interactions energy: -480.997 where: short stacking energy: -207.423 Base-Backbone interact. energy: -0.065 local terms energy: -255.794183 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -67.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -831.488893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.488893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.688893 (E_RNA) where: Base-Base interactions energy: -458.846 where: short stacking energy: -198.295 Base-Backbone interact. energy: -0.626 local terms energy: -235.217179 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -826.613150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.613150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.613150 (E_RNA) where: Base-Base interactions energy: -461.955 where: short stacking energy: -193.272 Base-Backbone interact. energy: -0.508 local terms energy: -229.150190 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -787.527615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.527615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.527615 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -169.871 Base-Backbone interact. energy: -1.003 local terms energy: -223.285492 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -771.421454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.421454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.621454 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -180.623 Base-Backbone interact. energy: -0.654 local terms energy: -197.010380 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1044.316466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.316466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.516466 (E_RNA) where: Base-Base interactions energy: -608.658 where: short stacking energy: -282.355 Base-Backbone interact. energy: -1.952 local terms energy: -296.906959 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -984.961978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.961978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.561978 (E_RNA) where: Base-Base interactions energy: -570.699 where: short stacking energy: -270.192 Base-Backbone interact. energy: -0.407 local terms energy: -282.456002 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -81.983 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -961.962082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.962082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.962082 (E_RNA) where: Base-Base interactions energy: -573.050 where: short stacking energy: -251.857 Base-Backbone interact. energy: -0.711 local terms energy: -253.200725 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: -135.000 (S_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: 417 Temperature: 1.050000 Total energy: -946.945600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.945600 (E_RNA) where: Base-Base interactions energy: -539.753 where: short stacking energy: -249.356 Base-Backbone interact. energy: 3.009 local terms energy: -275.202487 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -919.625145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.625145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.625145 (E_RNA) where: Base-Base interactions energy: -518.167 where: short stacking energy: -231.656 Base-Backbone interact. energy: -1.600 local terms energy: -264.858001 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -875.876863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.876863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.276863 (E_RNA) where: Base-Base interactions energy: -497.105 where: short stacking energy: -216.291 Base-Backbone interact. energy: -0.231 local terms energy: -248.941039 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -827.613381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.613381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.413381 (E_RNA) where: Base-Base interactions energy: -473.377 where: short stacking energy: -202.874 Base-Backbone interact. energy: -0.820 local terms energy: -220.216256 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -839.294668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.294668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.094668 (E_RNA) where: Base-Base interactions energy: -465.202 where: short stacking energy: -205.080 Base-Backbone interact. energy: -0.417 local terms energy: -240.475381 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: -133.200 (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: 417 Temperature: 1.300000 Total energy: -770.536829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.536829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.936829 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -170.190 Base-Backbone interact. energy: -1.478 local terms energy: -215.244485 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -749.452309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.452309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.052309 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.302 local terms energy: -211.243449 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: -131.400 (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: 418 Temperature: 0.900000 Total energy: -1015.527104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.527104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.727104 (E_RNA) where: Base-Base interactions energy: -584.763 where: short stacking energy: -281.659 Base-Backbone interact. energy: -0.645 local terms energy: -293.319609 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -80.701 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1025.900871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.900871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.100871 (E_RNA) where: Base-Base interactions energy: -602.623 where: short stacking energy: -279.572 Base-Backbone interact. energy: -0.782 local terms energy: -285.696271 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -87.538 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -973.623151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.623151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.823151 (E_RNA) where: Base-Base interactions energy: -578.490 where: short stacking energy: -261.951 Base-Backbone interact. energy: 2.871 local terms energy: -261.204072 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -934.506984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.506984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.506984 (E_RNA) where: Base-Base interactions energy: -544.300 where: short stacking energy: -253.857 Base-Backbone interact. energy: 0.597 local terms energy: -264.803681 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -932.040527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.040527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.840527 (E_RNA) where: Base-Base interactions energy: -544.975 where: short stacking energy: -240.833 Base-Backbone interact. energy: -0.766 local terms energy: -253.099932 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -865.746069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.746069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.946069 (E_RNA) where: Base-Base interactions energy: -481.678 where: short stacking energy: -209.776 Base-Backbone interact. energy: -0.072 local terms energy: -247.196090 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -848.012916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.012916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.812916 (E_RNA) where: Base-Base interactions energy: -494.509 where: short stacking energy: -224.793 Base-Backbone interact. energy: -0.548 local terms energy: -219.756254 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -822.479425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.479425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.479425 (E_RNA) where: Base-Base interactions energy: -478.148 where: short stacking energy: -218.417 Base-Backbone interact. energy: -0.669 local terms energy: -208.661749 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -761.603472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.603472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.603472 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -170.489 Base-Backbone interact. energy: -1.140 local terms energy: -195.058896 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: -135.000 (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: 418 Temperature: 1.350000 Total energy: -702.440222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.440222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.040222 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.218 local terms energy: -166.963171 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: -131.400 (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: 419 Temperature: 0.900000 Total energy: -1023.365423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.365423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.565423 (E_RNA) where: Base-Base interactions energy: -588.732 where: short stacking energy: -270.813 Base-Backbone interact. energy: -0.553 local terms energy: -297.280720 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -78.136 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1032.015520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.015520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.815520 (E_RNA) where: Base-Base interactions energy: -605.078 where: short stacking energy: -299.031 Base-Backbone interact. energy: -2.652 local terms energy: -291.085941 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -979.169294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.169294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.369294 (E_RNA) where: Base-Base interactions energy: -578.565 where: short stacking energy: -254.239 Base-Backbone interact. energy: 0.717 local terms energy: -264.521642 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -71.716 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -916.813592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.813592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.013593 (E_RNA) where: Base-Base interactions energy: -523.585 where: short stacking energy: -224.588 Base-Backbone interact. energy: -0.615 local terms energy: -255.813422 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -915.103133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.103133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.703133 (E_RNA) where: Base-Base interactions energy: -536.547 where: short stacking energy: -249.332 Base-Backbone interact. energy: -0.606 local terms energy: -246.549714 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -70.997 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -858.280881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.280881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.280881 (E_RNA) where: Base-Base interactions energy: -496.494 where: short stacking energy: -188.834 Base-Backbone interact. energy: -1.682 local terms energy: -225.104573 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -834.940633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.940633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.740633 (E_RNA) where: Base-Base interactions energy: -474.750 where: short stacking energy: -206.199 Base-Backbone interact. energy: -0.502 local terms energy: -226.488348 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -820.040521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.040521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.240521 (E_RNA) where: Base-Base interactions energy: -453.959 where: short stacking energy: -187.224 Base-Backbone interact. energy: 0.252 local terms energy: -229.534365 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: -136.800 (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: 419 Temperature: 1.300000 Total energy: -781.445658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.445658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.245658 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -188.100 Base-Backbone interact. energy: 0.068 local terms energy: -207.988513 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -751.725787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.725787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.525787 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.385 local terms energy: -188.574361 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1013.950151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.950151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.150151 (E_RNA) where: Base-Base interactions energy: -584.925 where: short stacking energy: -272.972 Base-Backbone interact. energy: -0.408 local terms energy: -291.816862 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -86.238 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1007.234050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.234050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.234050 (E_RNA) where: Base-Base interactions energy: -587.460 where: short stacking energy: -267.963 Base-Backbone interact. energy: 1.947 local terms energy: -286.720766 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -78.792 Dist. restrs. and SS energy: -135.000 (S_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: 420 Temperature: 1.000000 Total energy: -946.169974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.169974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.169974 (E_RNA) where: Base-Base interactions energy: -535.392 where: short stacking energy: -248.721 Base-Backbone interact. energy: 2.087 local terms energy: -277.864445 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -69.079 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -933.741859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.741859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.941859 (E_RNA) where: Base-Base interactions energy: -540.147 where: short stacking energy: -241.329 Base-Backbone interact. energy: -1.178 local terms energy: -255.616300 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -68.596 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -908.862554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.862554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.062554 (E_RNA) where: Base-Base interactions energy: -533.990 where: short stacking energy: -257.444 Base-Backbone interact. energy: -0.238 local terms energy: -246.834616 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -74.336 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -843.849286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.849286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.649286 (E_RNA) where: Base-Base interactions energy: -485.351 where: short stacking energy: -193.250 Base-Backbone interact. energy: 0.101 local terms energy: -225.399243 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -831.605870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.605870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.005870 (E_RNA) where: Base-Base interactions energy: -468.097 where: short stacking energy: -186.690 Base-Backbone interact. energy: -0.700 local terms energy: -233.208517 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -847.934130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.934130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.934130 (E_RNA) where: Base-Base interactions energy: -469.940 where: short stacking energy: -202.676 Base-Backbone interact. energy: 0.243 local terms energy: -243.237846 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -797.949324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.949324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.949324 (E_RNA) where: Base-Base interactions energy: -454.103 where: short stacking energy: -202.409 Base-Backbone interact. energy: 2.907 local terms energy: -211.752944 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: -135.000 (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: 420 Temperature: 1.350000 Total energy: -763.568792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.568792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.568792 (E_RNA) where: Base-Base interactions energy: -448.506 where: short stacking energy: -183.166 Base-Backbone interact. energy: 0.868 local terms energy: -180.930216 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1005.179788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.179788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.179788 (E_RNA) where: Base-Base interactions energy: -562.760 where: short stacking energy: -265.903 Base-Backbone interact. energy: -0.411 local terms energy: -307.008586 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -81.236 Dist. restrs. and SS energy: -135.000 (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: 421 Temperature: 0.950000 Total energy: -1011.197302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.197302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.397302 (E_RNA) where: Base-Base interactions energy: -582.657 where: short stacking energy: -257.511 Base-Backbone interact. energy: -0.641 local terms energy: -291.099116 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -970.490726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.490726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.690726 (E_RNA) where: Base-Base interactions energy: -550.256 where: short stacking energy: -247.700 Base-Backbone interact. energy: -1.679 local terms energy: -281.756596 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -73.096 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -935.697869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.697869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.497869 (E_RNA) where: Base-Base interactions energy: -539.443 where: short stacking energy: -240.799 Base-Backbone interact. energy: -0.493 local terms energy: -262.561444 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -896.176657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.176657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.576657 (E_RNA) where: Base-Base interactions energy: -507.824 where: short stacking energy: -235.377 Base-Backbone interact. energy: -1.050 local terms energy: -257.702746 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -867.069337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.069337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.269337 (E_RNA) where: Base-Base interactions energy: -490.532 where: short stacking energy: -228.545 Base-Backbone interact. energy: -0.964 local terms energy: -238.773258 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -64.770 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -875.654553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.654553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.254553 (E_RNA) where: Base-Base interactions energy: -506.736 where: short stacking energy: -222.138 Base-Backbone interact. energy: -0.736 local terms energy: -236.782666 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -832.456288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.456288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.256288 (E_RNA) where: Base-Base interactions energy: -483.271 where: short stacking energy: -210.057 Base-Backbone interact. energy: -0.474 local terms energy: -215.511629 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -794.707250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.707250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.507250 (E_RNA) where: Base-Base interactions energy: -459.645 where: short stacking energy: -184.854 Base-Backbone interact. energy: -0.619 local terms energy: -201.242541 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -793.807402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.807402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.007402 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -180.520 Base-Backbone interact. energy: -0.716 local terms energy: -214.566386 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -999.050227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.050227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.250227 (E_RNA) where: Base-Base interactions energy: -583.541 where: short stacking energy: -260.389 Base-Backbone interact. energy: -2.176 local terms energy: -276.533174 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -999.916603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.916603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.116603 (E_RNA) where: Base-Base interactions energy: -597.409 where: short stacking energy: -277.279 Base-Backbone interact. energy: -0.129 local terms energy: -265.578949 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -990.408753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.408753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.408753 (E_RNA) where: Base-Base interactions energy: -580.111 where: short stacking energy: -266.689 Base-Backbone interact. energy: -0.559 local terms energy: -274.738686 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -925.075867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.075867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.075867 (E_RNA) where: Base-Base interactions energy: -535.824 where: short stacking energy: -232.594 Base-Backbone interact. energy: 0.303 local terms energy: -254.555171 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -899.881653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.881653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.081653 (E_RNA) where: Base-Base interactions energy: -522.250 where: short stacking energy: -225.921 Base-Backbone interact. energy: 0.188 local terms energy: -241.019316 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -879.083033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.083033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.883033 (E_RNA) where: Base-Base interactions energy: -504.898 where: short stacking energy: -236.877 Base-Backbone interact. energy: -1.108 local terms energy: -239.876949 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -838.701866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.701866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.701866 (E_RNA) where: Base-Base interactions energy: -457.868 where: short stacking energy: -182.618 Base-Backbone interact. energy: -0.799 local terms energy: -245.034184 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -803.629425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.629425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.429425 (E_RNA) where: Base-Base interactions energy: -456.084 where: short stacking energy: -184.670 Base-Backbone interact. energy: -0.175 local terms energy: -214.171227 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -807.673248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.673248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.673248 (E_RNA) where: Base-Base interactions energy: -456.844 where: short stacking energy: -199.957 Base-Backbone interact. energy: -1.684 local terms energy: -214.145466 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: -135.000 (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: 422 Temperature: 1.350000 Total energy: -772.659264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.659264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.059264 (E_RNA) where: Base-Base interactions energy: -452.436 where: short stacking energy: -195.431 Base-Backbone interact. energy: -0.394 local terms energy: -190.229122 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1017.141058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.141058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.341058 (E_RNA) where: Base-Base interactions energy: -592.352 where: short stacking energy: -284.234 Base-Backbone interact. energy: -2.458 local terms energy: -285.531842 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1012.113492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.113492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.313492 (E_RNA) where: Base-Base interactions energy: -594.072 where: short stacking energy: -275.303 Base-Backbone interact. energy: -1.915 local terms energy: -279.325959 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -986.537139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.537139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.737139 (E_RNA) where: Base-Base interactions energy: -579.951 where: short stacking energy: -265.248 Base-Backbone interact. energy: -1.221 local terms energy: -268.565741 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -948.082397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.082397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.082397 (E_RNA) where: Base-Base interactions energy: -545.442 where: short stacking energy: -253.986 Base-Backbone interact. energy: -1.860 local terms energy: -265.781227 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -903.491707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.491707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.491707 (E_RNA) where: Base-Base interactions energy: -516.661 where: short stacking energy: -231.365 Base-Backbone interact. energy: -1.389 local terms energy: -250.442165 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -867.521946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.521946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.321946 (E_RNA) where: Base-Base interactions energy: -500.427 where: short stacking energy: -211.976 Base-Backbone interact. energy: -0.924 local terms energy: -232.971555 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -874.538659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.538659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.738659 (E_RNA) where: Base-Base interactions energy: -498.307 where: short stacking energy: -221.809 Base-Backbone interact. energy: 0.750 local terms energy: -240.180906 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -798.076313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.076313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.076313 (E_RNA) where: Base-Base interactions energy: -447.868 where: short stacking energy: -184.855 Base-Backbone interact. energy: -0.658 local terms energy: -214.549458 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -788.413470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.413470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.413470 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -179.342 Base-Backbone interact. energy: -0.566 local terms energy: -206.565749 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: -135.000 (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: 423 Temperature: 1.350000 Total energy: -756.012943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.012943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.212943 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -168.381 Base-Backbone interact. energy: 2.301 local terms energy: -193.778023 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1014.216825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.216825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.416825 (E_RNA) where: Base-Base interactions energy: -593.874 where: short stacking energy: -281.456 Base-Backbone interact. energy: -1.259 local terms energy: -282.284037 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -83.673 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1001.316700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.316700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.516700 (E_RNA) where: Base-Base interactions energy: -576.448 where: short stacking energy: -272.276 Base-Backbone interact. energy: -2.116 local terms energy: -285.953242 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -967.408544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.408544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.408544 (E_RNA) where: Base-Base interactions energy: -549.943 where: short stacking energy: -252.129 Base-Backbone interact. energy: -1.628 local terms energy: -280.837212 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -914.428227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.428227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.628227 (E_RNA) where: Base-Base interactions energy: -511.929 where: short stacking energy: -223.803 Base-Backbone interact. energy: -1.311 local terms energy: -264.387944 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: -136.800 (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: 424 Temperature: 1.100000 Total energy: -878.999699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.999699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.199699 (E_RNA) where: Base-Base interactions energy: -506.416 where: short stacking energy: -221.839 Base-Backbone interact. energy: -0.545 local terms energy: -235.238674 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -881.646194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.646194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.646194 (E_RNA) where: Base-Base interactions energy: -499.762 where: short stacking energy: -222.993 Base-Backbone interact. energy: -1.011 local terms energy: -245.872854 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -837.158472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.158472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.958472 (E_RNA) where: Base-Base interactions energy: -483.224 where: short stacking energy: -208.973 Base-Backbone interact. energy: -0.563 local terms energy: -220.171486 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -817.646569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.646569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.446569 (E_RNA) where: Base-Base interactions energy: -450.073 where: short stacking energy: -196.407 Base-Backbone interact. energy: -0.649 local terms energy: -233.724305 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -786.010981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.010981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.210981 (E_RNA) where: Base-Base interactions energy: -450.456 where: short stacking energy: -186.655 Base-Backbone interact. energy: 0.774 local terms energy: -199.529615 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -752.615190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.615190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.015190 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -178.709 Base-Backbone interact. energy: -0.640 local terms energy: -187.645775 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1005.050943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.050943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.250943 (E_RNA) where: Base-Base interactions energy: -590.285 where: short stacking energy: -274.790 Base-Backbone interact. energy: 0.426 local terms energy: -278.392339 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -987.787489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.787489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.787489 (E_RNA) where: Base-Base interactions energy: -574.756 where: short stacking energy: -269.703 Base-Backbone interact. energy: -0.579 local terms energy: -277.453087 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -988.358261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.358261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.558261 (E_RNA) where: Base-Base interactions energy: -577.984 where: short stacking energy: -264.602 Base-Backbone interact. energy: -0.238 local terms energy: -273.336613 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -82.708 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -923.090198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.090198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.290198 (E_RNA) where: Base-Base interactions energy: -524.703 where: short stacking energy: -257.902 Base-Backbone interact. energy: -0.473 local terms energy: -261.114348 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -76.000 Dist. restrs. and SS energy: -136.800 (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: 425 Temperature: 1.100000 Total energy: -908.447701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.447701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.647701 (E_RNA) where: Base-Base interactions energy: -535.750 where: short stacking energy: -247.152 Base-Backbone interact. energy: -0.716 local terms energy: -235.181372 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -873.791188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.791188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.191188 (E_RNA) where: Base-Base interactions energy: -505.523 where: short stacking energy: -226.287 Base-Backbone interact. energy: -0.250 local terms energy: -247.418532 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -846.607075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.607075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.607075 (E_RNA) where: Base-Base interactions energy: -478.403 where: short stacking energy: -205.591 Base-Backbone interact. energy: -0.403 local terms energy: -232.800444 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -816.555614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.555614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.355614 (E_RNA) where: Base-Base interactions energy: -452.383 where: short stacking energy: -199.912 Base-Backbone interact. energy: 0.536 local terms energy: -231.508623 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -796.779477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.779477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.779477 (E_RNA) where: Base-Base interactions energy: -451.858 where: short stacking energy: -189.074 Base-Backbone interact. energy: 0.543 local terms energy: -210.464303 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: -135.000 (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: 425 Temperature: 1.350000 Total energy: -735.034625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.034625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434625 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -179.008 Base-Backbone interact. energy: -0.040 local terms energy: -188.834344 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1023.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.223036 (E_RNA) where: Base-Base interactions energy: -602.384 where: short stacking energy: -270.720 Base-Backbone interact. energy: -1.342 local terms energy: -286.497372 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -77.477 Dist. restrs. and SS energy: -133.200 (S_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: 426 Temperature: 0.950000 Total energy: -991.339201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.339201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.539201 (E_RNA) where: Base-Base interactions energy: -582.492 where: short stacking energy: -263.974 Base-Backbone interact. energy: -0.683 local terms energy: -271.364958 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -76.339 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -994.089593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.089593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.089593 (E_RNA) where: Base-Base interactions energy: -586.612 where: short stacking energy: -275.421 Base-Backbone interact. energy: -0.400 local terms energy: -272.078060 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -80.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -905.473504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.473504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.673504 (E_RNA) where: Base-Base interactions energy: -507.837 where: short stacking energy: -237.801 Base-Backbone interact. energy: -0.171 local terms energy: -260.664744 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -63.705 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -912.983559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.983559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.183559 (E_RNA) where: Base-Base interactions energy: -537.633 where: short stacking energy: -229.542 Base-Backbone interact. energy: 1.026 local terms energy: -239.576821 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -863.109269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.109269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.109269 (E_RNA) where: Base-Base interactions energy: -493.936 where: short stacking energy: -224.276 Base-Backbone interact. energy: 1.171 local terms energy: -235.344524 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -845.602107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.602107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.802107 (E_RNA) where: Base-Base interactions energy: -473.951 where: short stacking energy: -203.939 Base-Backbone interact. energy: -0.883 local terms energy: -233.968425 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -813.502722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.502722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.302722 (E_RNA) where: Base-Base interactions energy: -472.956 where: short stacking energy: -195.049 Base-Backbone interact. energy: 0.543 local terms energy: -207.889156 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -787.825559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.825559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.025559 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -187.477 Base-Backbone interact. energy: -0.354 local terms energy: -210.193405 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -752.431247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.431247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.631247 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.221 local terms energy: -197.727842 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1024.037330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.037330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.237330 (E_RNA) where: Base-Base interactions energy: -614.494 where: short stacking energy: -272.200 Base-Backbone interact. energy: -0.085 local terms energy: -272.658220 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1025.750756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.750756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.950756 (E_RNA) where: Base-Base interactions energy: -605.878 where: short stacking energy: -288.002 Base-Backbone interact. energy: 2.013 local terms energy: -285.086021 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -66.306 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -80.892 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -963.662154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.662154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.862154 (E_RNA) where: Base-Base interactions energy: -557.287 where: short stacking energy: -259.819 Base-Backbone interact. energy: -1.159 local terms energy: -268.416296 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -916.939644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.939644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.139644 (E_RNA) where: Base-Base interactions energy: -529.850 where: short stacking energy: -242.603 Base-Backbone interact. energy: -1.730 local terms energy: -248.559435 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -927.984162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.984162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.584162 (E_RNA) where: Base-Base interactions energy: -531.121 where: short stacking energy: -236.206 Base-Backbone interact. energy: -1.803 local terms energy: -263.660516 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -61.459 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -883.610721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.610721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.610721 (E_RNA) where: Base-Base interactions energy: -521.250 where: short stacking energy: -220.159 Base-Backbone interact. energy: -1.682 local terms energy: -225.679428 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -849.251699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.251699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.851699 (E_RNA) where: Base-Base interactions energy: -489.865 where: short stacking energy: -207.808 Base-Backbone interact. energy: -1.407 local terms energy: -226.578794 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -846.675950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.675950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.475950 (E_RNA) where: Base-Base interactions energy: -499.898 where: short stacking energy: -224.863 Base-Backbone interact. energy: 0.189 local terms energy: -213.767044 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -819.202030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.202030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.202030 (E_RNA) where: Base-Base interactions energy: -474.146 where: short stacking energy: -206.964 Base-Backbone interact. energy: -0.323 local terms energy: -209.733093 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: -135.000 (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: 427 Temperature: 1.350000 Total energy: -751.951916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.951916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.151916 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -172.383 Base-Backbone interact. energy: -3.528 local terms energy: -183.130717 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1014.332381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.332381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.532381 (E_RNA) where: Base-Base interactions energy: -591.589 where: short stacking energy: -275.271 Base-Backbone interact. energy: -0.654 local terms energy: -285.289668 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -71.269 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1003.011344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.011344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.011344 (E_RNA) where: Base-Base interactions energy: -587.064 where: short stacking energy: -271.424 Base-Backbone interact. energy: -0.442 local terms energy: -280.505439 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -80.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -946.465426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.465426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.665426 (E_RNA) where: Base-Base interactions energy: -538.567 where: short stacking energy: -249.841 Base-Backbone interact. energy: -0.322 local terms energy: -270.777100 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -912.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.770038 (E_RNA) where: Base-Base interactions energy: -524.794 where: short stacking energy: -232.997 Base-Backbone interact. energy: -0.083 local terms energy: -252.892893 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -878.218671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.218671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.418671 (E_RNA) where: Base-Base interactions energy: -491.952 where: short stacking energy: -218.990 Base-Backbone interact. energy: 0.987 local terms energy: -250.452842 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -858.035520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.035520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.835520 (E_RNA) where: Base-Base interactions energy: -487.238 where: short stacking energy: -212.558 Base-Backbone interact. energy: 1.741 local terms energy: -239.338039 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -824.759435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.759435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.959435 (E_RNA) where: Base-Base interactions energy: -475.898 where: short stacking energy: -209.675 Base-Backbone interact. energy: -0.236 local terms energy: -211.826052 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -813.450165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.450165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.250165 (E_RNA) where: Base-Base interactions energy: -462.619 where: short stacking energy: -200.654 Base-Backbone interact. energy: -0.737 local terms energy: -216.893582 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -812.750261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.750261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.950261 (E_RNA) where: Base-Base interactions energy: -453.025 where: short stacking energy: -183.696 Base-Backbone interact. energy: -0.541 local terms energy: -222.383553 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -757.903035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.903035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.703035 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -170.920 Base-Backbone interact. energy: 0.322 local terms energy: -191.076555 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1015.553106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.553106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.553106 (E_RNA) where: Base-Base interactions energy: -595.929 where: short stacking energy: -271.298 Base-Backbone interact. energy: -1.402 local terms energy: -283.222436 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -75.055 Dist. restrs. and SS energy: -135.000 (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: 429 Temperature: 0.950000 Total energy: -1021.506859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.506859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.506859 (E_RNA) where: Base-Base interactions energy: -599.220 where: short stacking energy: -277.028 Base-Backbone interact. energy: -1.015 local terms energy: -286.272010 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -957.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.379717 (E_RNA) where: Base-Base interactions energy: -546.433 where: short stacking energy: -260.327 Base-Backbone interact. energy: -0.002 local terms energy: -273.945201 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -74.526 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -953.443411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.443411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.443411 (E_RNA) where: Base-Base interactions energy: -550.901 where: short stacking energy: -242.457 Base-Backbone interact. energy: -1.181 local terms energy: -266.361421 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -898.787381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.787381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.987381 (E_RNA) where: Base-Base interactions energy: -516.047 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.121 local terms energy: -245.819443 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -890.347799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.347799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.547799 (E_RNA) where: Base-Base interactions energy: -522.470 where: short stacking energy: -229.650 Base-Backbone interact. energy: -0.870 local terms energy: -230.208563 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -865.958476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.958476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.758476 (E_RNA) where: Base-Base interactions energy: -494.838 where: short stacking energy: -227.230 Base-Backbone interact. energy: -1.195 local terms energy: -236.725192 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -819.148506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.148506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.748506 (E_RNA) where: Base-Base interactions energy: -469.847 where: short stacking energy: -213.522 Base-Backbone interact. energy: -0.768 local terms energy: -217.133026 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -780.426078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.426078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.426078 (E_RNA) where: Base-Base interactions energy: -451.538 where: short stacking energy: -188.020 Base-Backbone interact. energy: -1.175 local terms energy: -192.712959 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: -135.000 (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: 429 Temperature: 1.350000 Total energy: -733.713605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.713605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.913605 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.707 local terms energy: -193.170773 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1038.274641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.274641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.074641 (E_RNA) where: Base-Base interactions energy: -610.526 where: short stacking energy: -275.648 Base-Backbone interact. energy: -0.469 local terms energy: -294.079827 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: -133.200 (S_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: 430 Temperature: 0.950000 Total energy: -997.575257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.575257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.775257 (E_RNA) where: Base-Base interactions energy: -590.665 where: short stacking energy: -279.534 Base-Backbone interact. energy: -0.021 local terms energy: -270.089495 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -75.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -961.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.252031 (E_RNA) where: Base-Base interactions energy: -559.135 where: short stacking energy: -262.205 Base-Backbone interact. energy: -0.480 local terms energy: -266.637811 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -71.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -935.219670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.219670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.419670 (E_RNA) where: Base-Base interactions energy: -534.524 where: short stacking energy: -239.989 Base-Backbone interact. energy: -0.770 local terms energy: -263.125072 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -74.237 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -908.556984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.556984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.556984 (E_RNA) where: Base-Base interactions energy: -544.585 where: short stacking energy: -253.252 Base-Backbone interact. energy: -0.862 local terms energy: -228.109568 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -70.207 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -859.390276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.390276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.590276 (E_RNA) where: Base-Base interactions energy: -473.515 where: short stacking energy: -219.798 Base-Backbone interact. energy: -1.205 local terms energy: -247.869839 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -841.739297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.739297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.339297 (E_RNA) where: Base-Base interactions energy: -488.410 where: short stacking energy: -210.146 Base-Backbone interact. energy: 0.664 local terms energy: -222.593912 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -826.020445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.020445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.220445 (E_RNA) where: Base-Base interactions energy: -474.406 where: short stacking energy: -202.149 Base-Backbone interact. energy: 1.155 local terms energy: -215.969634 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.300000 Total energy: -789.545573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.545573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.345573 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -186.021 Base-Backbone interact. energy: -0.980 local terms energy: -211.555399 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -740.841916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.841916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.241916 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -164.745 Base-Backbone interact. energy: -2.317 local terms energy: -188.824520 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1034.735216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.735216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.535216 (E_RNA) where: Base-Base interactions energy: -615.420 where: short stacking energy: -282.472 Base-Backbone interact. energy: -0.617 local terms energy: -285.498740 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -78.767 Dist. restrs. and SS energy: -133.200 (S_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: 431 Temperature: 0.950000 Total energy: -1025.915483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.915483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.115483 (E_RNA) where: Base-Base interactions energy: -602.147 where: short stacking energy: -268.665 Base-Backbone interact. energy: -0.406 local terms energy: -286.562587 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -969.524050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.524050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.524050 (E_RNA) where: Base-Base interactions energy: -559.023 where: short stacking energy: -263.037 Base-Backbone interact. energy: -1.115 local terms energy: -274.386262 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -929.290952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.290952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.490952 (E_RNA) where: Base-Base interactions energy: -539.951 where: short stacking energy: -248.601 Base-Backbone interact. energy: -1.006 local terms energy: -251.534089 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -907.947814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.947814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.947814 (E_RNA) where: Base-Base interactions energy: -523.672 where: short stacking energy: -239.269 Base-Backbone interact. energy: -0.770 local terms energy: -248.506232 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -854.802622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.802622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.002622 (E_RNA) where: Base-Base interactions energy: -477.679 where: short stacking energy: -220.456 Base-Backbone interact. energy: 1.701 local terms energy: -242.023822 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -842.843512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.843512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.843512 (E_RNA) where: Base-Base interactions energy: -492.309 where: short stacking energy: -221.303 Base-Backbone interact. energy: -0.984 local terms energy: -214.550038 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -824.277326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.277326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.277326 (E_RNA) where: Base-Base interactions energy: -465.458 where: short stacking energy: -203.424 Base-Backbone interact. energy: -1.100 local terms energy: -222.719604 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -775.935877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.935877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.735877 (E_RNA) where: Base-Base interactions energy: -455.766 where: short stacking energy: -202.637 Base-Backbone interact. energy: -0.930 local terms energy: -186.039742 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -715.673748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.673748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.873748 (E_RNA) where: Base-Base interactions energy: -409.591 where: short stacking energy: -161.431 Base-Backbone interact. energy: 2.631 local terms energy: -171.914505 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1014.076080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.076080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.076080 (E_RNA) where: Base-Base interactions energy: -597.363 where: short stacking energy: -274.804 Base-Backbone interact. energy: -1.388 local terms energy: -280.324932 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: -135.000 (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: 432 Temperature: 0.950000 Total energy: -1005.691755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.691755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.891755 (E_RNA) where: Base-Base interactions energy: -593.110 where: short stacking energy: -267.906 Base-Backbone interact. energy: 2.103 local terms energy: -277.884380 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -77.062 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -961.979064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.979064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.979064 (E_RNA) where: Base-Base interactions energy: -557.705 where: short stacking energy: -266.189 Base-Backbone interact. energy: -1.270 local terms energy: -268.003928 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: -135.000 (S_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: -933.733128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.733128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.933128 (E_RNA) where: Base-Base interactions energy: -533.761 where: short stacking energy: -246.911 Base-Backbone interact. energy: -0.120 local terms energy: -263.051770 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -66.197 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -868.167188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.167188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.167188 (E_RNA) where: Base-Base interactions energy: -489.086 where: short stacking energy: -216.064 Base-Backbone interact. energy: -0.651 local terms energy: -243.430577 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -905.694591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.694591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.294591 (E_RNA) where: Base-Base interactions energy: -508.618 where: short stacking energy: -227.666 Base-Backbone interact. energy: -2.100 local terms energy: -263.577017 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -850.734898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.734898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.934898 (E_RNA) where: Base-Base interactions energy: -488.601 where: short stacking energy: -214.556 Base-Backbone interact. energy: -1.169 local terms energy: -224.164752 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -843.151046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.151046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.351046 (E_RNA) where: Base-Base interactions energy: -480.481 where: short stacking energy: -196.747 Base-Backbone interact. energy: -0.601 local terms energy: -225.268772 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -771.954800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.954800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.954800 (E_RNA) where: Base-Base interactions energy: -448.870 where: short stacking energy: -168.056 Base-Backbone interact. energy: 0.848 local terms energy: -188.932239 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -758.079485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.079485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.079485 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -161.472 Base-Backbone interact. energy: 0.567 local terms energy: -194.509265 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: -135.000 (S_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: 433 Temperature: 0.900000 Total energy: -1018.756536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.756536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.156536 (E_RNA) where: Base-Base interactions energy: -596.569 where: short stacking energy: -281.957 Base-Backbone interact. energy: -1.295 local terms energy: -291.292788 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -80.714 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1023.546384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.546384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.746384 (E_RNA) where: Base-Base interactions energy: -612.132 where: short stacking energy: -285.710 Base-Backbone interact. energy: -0.461 local terms energy: -274.153644 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -83.627 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -952.962668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.962668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.162668 (E_RNA) where: Base-Base interactions energy: -550.344 where: short stacking energy: -254.272 Base-Backbone interact. energy: -0.548 local terms energy: -265.270647 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -928.161706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.161706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.361706 (E_RNA) where: Base-Base interactions energy: -521.592 where: short stacking energy: -255.661 Base-Backbone interact. energy: -2.322 local terms energy: -267.447678 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -874.421140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.421140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.221140 (E_RNA) where: Base-Base interactions energy: -497.569 where: short stacking energy: -221.249 Base-Backbone interact. energy: -1.167 local terms energy: -242.485435 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -905.936528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.936528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.736528 (E_RNA) where: Base-Base interactions energy: -522.313 where: short stacking energy: -230.920 Base-Backbone interact. energy: -1.159 local terms energy: -249.264756 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -860.698611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.698611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.698611 (E_RNA) where: Base-Base interactions energy: -500.568 where: short stacking energy: -227.459 Base-Backbone interact. energy: 2.319 local terms energy: -227.450214 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -859.773786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.773786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.973786 (E_RNA) where: Base-Base interactions energy: -492.132 where: short stacking energy: -204.475 Base-Backbone interact. energy: -1.158 local terms energy: -229.683638 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -743.057193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.057193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.057193 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.433 local terms energy: -218.322102 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -766.384050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.384050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.384050 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -170.927 Base-Backbone interact. energy: -1.864 local terms energy: -194.480430 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1043.015695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.015695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.015695 (E_RNA) where: Base-Base interactions energy: -628.102 where: short stacking energy: -296.097 Base-Backbone interact. energy: -0.256 local terms energy: -279.657193 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -80.545 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -991.031642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.031642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.831642 (E_RNA) where: Base-Base interactions energy: -565.418 where: short stacking energy: -260.574 Base-Backbone interact. energy: -0.505 local terms energy: -291.908623 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -963.833783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.833783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.033783 (E_RNA) where: Base-Base interactions energy: -549.146 where: short stacking energy: -258.026 Base-Backbone interact. energy: -0.688 local terms energy: -277.199916 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -944.760645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.760645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.960645 (E_RNA) where: Base-Base interactions energy: -529.660 where: short stacking energy: -235.562 Base-Backbone interact. energy: -0.634 local terms energy: -277.666213 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -905.111848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.111848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.911848 (E_RNA) where: Base-Base interactions energy: -507.511 where: short stacking energy: -218.564 Base-Backbone interact. energy: -2.111 local terms energy: -262.290035 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -848.064170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.064170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.064170 (E_RNA) where: Base-Base interactions energy: -466.610 where: short stacking energy: -205.412 Base-Backbone interact. energy: 0.277 local terms energy: -246.730318 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -870.467318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.467318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.867318 (E_RNA) where: Base-Base interactions energy: -500.426 where: short stacking energy: -217.749 Base-Backbone interact. energy: 2.197 local terms energy: -242.637931 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: -129.600 (S_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: 434 Temperature: 1.250000 Total energy: -833.614275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.614275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.014275 (E_RNA) where: Base-Base interactions energy: -485.539 where: short stacking energy: -210.957 Base-Backbone interact. energy: -0.542 local terms energy: -217.933196 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -788.762214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.762214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.962214 (E_RNA) where: Base-Base interactions energy: -456.900 where: short stacking energy: -201.905 Base-Backbone interact. energy: -0.167 local terms energy: -203.895161 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -760.511483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.511483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.511483 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -170.112 Base-Backbone interact. energy: 4.246 local terms energy: -188.704297 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: -135.000 (S_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: 435 Temperature: 0.900000 Total energy: -1034.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.978480 (E_RNA) where: Base-Base interactions energy: -611.007 where: short stacking energy: -274.084 Base-Backbone interact. energy: -0.751 local terms energy: -286.220248 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1003.856255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.856255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.056255 (E_RNA) where: Base-Base interactions energy: -598.953 where: short stacking energy: -279.688 Base-Backbone interact. energy: -1.230 local terms energy: -266.873206 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -959.022458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.022458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.022458 (E_RNA) where: Base-Base interactions energy: -564.272 where: short stacking energy: -260.495 Base-Backbone interact. energy: -0.332 local terms energy: -259.418491 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -73.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -938.046299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.046299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.246299 (E_RNA) where: Base-Base interactions energy: -549.983 where: short stacking energy: -240.708 Base-Backbone interact. energy: -0.528 local terms energy: -250.734826 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -900.043369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.043369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.243369 (E_RNA) where: Base-Base interactions energy: -510.215 where: short stacking energy: -226.264 Base-Backbone interact. energy: -1.496 local terms energy: -251.532789 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -897.553852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.553852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.753852 (E_RNA) where: Base-Base interactions energy: -522.203 where: short stacking energy: -225.581 Base-Backbone interact. energy: 0.088 local terms energy: -238.638824 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -829.434514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.434514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.234514 (E_RNA) where: Base-Base interactions energy: -476.060 where: short stacking energy: -216.368 Base-Backbone interact. energy: -0.599 local terms energy: -219.576005 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: -133.200 (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: 435 Temperature: 1.250000 Total energy: -837.017639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.017639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.017639 (E_RNA) where: Base-Base interactions energy: -485.521 where: short stacking energy: -209.449 Base-Backbone interact. energy: -0.763 local terms energy: -215.733272 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -804.852390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.852390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.052390 (E_RNA) where: Base-Base interactions energy: -451.643 where: short stacking energy: -200.680 Base-Backbone interact. energy: 0.215 local terms energy: -216.624893 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -751.557111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.557111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.557111 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -168.180 Base-Backbone interact. energy: 1.412 local terms energy: -186.177432 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: -135.000 (S_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: 436 Temperature: 0.900000 Total energy: -1045.450671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.450671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.450671 (E_RNA) where: Base-Base interactions energy: -619.969 where: short stacking energy: -284.391 Base-Backbone interact. energy: 0.396 local terms energy: -290.877144 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -83.316 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1001.714729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.714729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.714729 (E_RNA) where: Base-Base interactions energy: -583.727 where: short stacking energy: -278.118 Base-Backbone interact. energy: -0.170 local terms energy: -282.818059 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -82.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -943.756512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.756512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.956512 (E_RNA) where: Base-Base interactions energy: -540.649 where: short stacking energy: -241.976 Base-Backbone interact. energy: -0.251 local terms energy: -266.056683 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -947.653094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.453094 (E_RNA) where: Base-Base interactions energy: -555.213 where: short stacking energy: -240.164 Base-Backbone interact. energy: -0.597 local terms energy: -258.643268 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: -133.200 (S_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: 436 Temperature: 1.100000 Total energy: -935.127860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.127860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.127860 (E_RNA) where: Base-Base interactions energy: -550.870 where: short stacking energy: -256.236 Base-Backbone interact. energy: -1.223 local terms energy: -248.034656 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -919.908341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.908341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.908341 (E_RNA) where: Base-Base interactions energy: -523.873 where: short stacking energy: -239.419 Base-Backbone interact. energy: -0.524 local terms energy: -260.511725 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -829.207886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.207886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.207886 (E_RNA) where: Base-Base interactions energy: -463.917 where: short stacking energy: -202.408 Base-Backbone interact. energy: -1.033 local terms energy: -229.257413 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -58.328 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -801.008742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.008742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.808742 (E_RNA) where: Base-Base interactions energy: -464.981 where: short stacking energy: -202.353 Base-Backbone interact. energy: 0.479 local terms energy: -203.305970 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: -133.200 (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: 436 Temperature: 1.300000 Total energy: -755.866679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.866679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.666679 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -176.653 Base-Backbone interact. energy: 0.885 local terms energy: -195.077519 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -774.827221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.827221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.827221 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -178.329 Base-Backbone interact. energy: 1.042 local terms energy: -205.337865 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: -135.000 (S_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: 437 Temperature: 0.900000 Total energy: -1048.977870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.977870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.577870 (E_RNA) where: Base-Base interactions energy: -622.439 where: short stacking energy: -305.422 Base-Backbone interact. energy: -0.863 local terms energy: -294.275239 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -85.912 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -983.770274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.770274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.770274 (E_RNA) where: Base-Base interactions energy: -577.055 where: short stacking energy: -257.226 Base-Backbone interact. energy: -1.196 local terms energy: -270.519393 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -76.458 Dist. restrs. and SS energy: -135.000 (S_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: 437 Temperature: 1.000000 Total energy: -941.880330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.880330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.080330 (E_RNA) where: Base-Base interactions energy: -539.006 where: short stacking energy: -244.538 Base-Backbone interact. energy: -0.017 local terms energy: -266.057528 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -67.795 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -940.542250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.542250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.342250 (E_RNA) where: Base-Base interactions energy: -555.743 where: short stacking energy: -250.894 Base-Backbone interact. energy: -1.371 local terms energy: -250.228616 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: -133.200 (S_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: 437 Temperature: 1.100000 Total energy: -914.521844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.521844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.521844 (E_RNA) where: Base-Base interactions energy: -536.175 where: short stacking energy: -233.153 Base-Backbone interact. energy: -0.557 local terms energy: -242.789591 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -849.399030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.399030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.399030 (E_RNA) where: Base-Base interactions energy: -468.707 where: short stacking energy: -219.466 Base-Backbone interact. energy: -0.569 local terms energy: -245.123717 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -860.191275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.191275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.191275 (E_RNA) where: Base-Base interactions energy: -474.220 where: short stacking energy: -201.914 Base-Backbone interact. energy: -0.084 local terms energy: -250.887340 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -830.947588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.947588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.947588 (E_RNA) where: Base-Base interactions energy: -483.870 where: short stacking energy: -204.778 Base-Backbone interact. energy: 0.193 local terms energy: -212.270392 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -758.828595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.828595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.028595 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.208 local terms energy: -207.666901 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -766.783856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.783856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.783856 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -159.163 Base-Backbone interact. energy: 1.861 local terms energy: -212.928343 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1048.399792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.399792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.599792 (E_RNA) where: Base-Base interactions energy: -622.502 where: short stacking energy: -299.545 Base-Backbone interact. energy: -0.861 local terms energy: -288.237077 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -84.838 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -981.736253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.736253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.936253 (E_RNA) where: Base-Base interactions energy: -567.032 where: short stacking energy: -262.725 Base-Backbone interact. energy: -0.556 local terms energy: -277.347937 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -77.588 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -967.412346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.412346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.412346 (E_RNA) where: Base-Base interactions energy: -560.382 where: short stacking energy: -269.577 Base-Backbone interact. energy: 1.058 local terms energy: -273.088795 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -82.272 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -952.625467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.625467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.425467 (E_RNA) where: Base-Base interactions energy: -566.234 where: short stacking energy: -245.311 Base-Backbone interact. energy: -1.637 local terms energy: -251.553921 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: -133.200 (S_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: 438 Temperature: 1.100000 Total energy: -900.999896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.999896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.199896 (E_RNA) where: Base-Base interactions energy: -521.100 where: short stacking energy: -228.097 Base-Backbone interact. energy: -0.640 local terms energy: -242.460527 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -873.454656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.454656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.454656 (E_RNA) where: Base-Base interactions energy: -493.893 where: short stacking energy: -212.655 Base-Backbone interact. energy: 0.473 local terms energy: -245.035163 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -859.244740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.244740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.444740 (E_RNA) where: Base-Base interactions energy: -483.470 where: short stacking energy: -205.300 Base-Backbone interact. energy: -0.758 local terms energy: -238.216696 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -816.892876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.892876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.892876 (E_RNA) where: Base-Base interactions energy: -474.702 where: short stacking energy: -192.732 Base-Backbone interact. energy: -1.064 local terms energy: -206.126931 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -780.809721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.009721 (E_RNA) where: Base-Base interactions energy: -452.555 where: short stacking energy: -186.586 Base-Backbone interact. energy: -0.658 local terms energy: -190.796240 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -750.923771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.923771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.323771 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.565 local terms energy: -201.108705 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1041.800892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.800892 (E_RNA) where: Base-Base interactions energy: -622.015 where: short stacking energy: -291.195 Base-Backbone interact. energy: -0.492 local terms energy: -284.293865 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1013.609857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.609857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.809857 (E_RNA) where: Base-Base interactions energy: -614.227 where: short stacking energy: -279.596 Base-Backbone interact. energy: -3.479 local terms energy: -259.103864 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -934.492746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.492746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.692746 (E_RNA) where: Base-Base interactions energy: -534.197 where: short stacking energy: -245.372 Base-Backbone interact. energy: -0.829 local terms energy: -262.666857 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -996.275856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.275856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.275856 (E_RNA) where: Base-Base interactions energy: -596.264 where: short stacking energy: -289.118 Base-Backbone interact. energy: -0.670 local terms energy: -264.342223 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -903.031481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.031481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.831481 (E_RNA) where: Base-Base interactions energy: -515.998 where: short stacking energy: -232.515 Base-Backbone interact. energy: -1.020 local terms energy: -252.813628 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -888.182074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.182074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.982074 (E_RNA) where: Base-Base interactions energy: -521.836 where: short stacking energy: -236.045 Base-Backbone interact. energy: 2.478 local terms energy: -235.623302 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -894.417385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.417385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.617385 (E_RNA) where: Base-Base interactions energy: -524.478 where: short stacking energy: -231.858 Base-Backbone interact. energy: 5.056 local terms energy: -238.195305 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -822.772937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.772937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.172937 (E_RNA) where: Base-Base interactions energy: -477.433 where: short stacking energy: -197.138 Base-Backbone interact. energy: 1.176 local terms energy: -216.915956 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -787.334091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.334091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.134091 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -173.191 Base-Backbone interact. energy: 0.762 local terms energy: -217.017846 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -767.464089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.464089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.264089 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -165.030 Base-Backbone interact. energy: 1.898 local terms energy: -213.340597 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1035.882031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.882031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.882031 (E_RNA) where: Base-Base interactions energy: -613.999 where: short stacking energy: -290.483 Base-Backbone interact. energy: -2.593 local terms energy: -284.290731 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1023.170080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.170080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.970080 (E_RNA) where: Base-Base interactions energy: -613.114 where: short stacking energy: -285.210 Base-Backbone interact. energy: -1.422 local terms energy: -275.433929 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -972.619067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.619067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.819067 (E_RNA) where: Base-Base interactions energy: -569.318 where: short stacking energy: -263.170 Base-Backbone interact. energy: -0.640 local terms energy: -265.861711 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -916.492574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.492574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.492574 (E_RNA) where: Base-Base interactions energy: -520.712 where: short stacking energy: -227.369 Base-Backbone interact. energy: -1.859 local terms energy: -258.922161 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -922.513822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.513822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.713822 (E_RNA) where: Base-Base interactions energy: -538.020 where: short stacking energy: -235.034 Base-Backbone interact. energy: 0.993 local terms energy: -248.686470 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -884.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.795347 (E_RNA) where: Base-Base interactions energy: -514.386 where: short stacking energy: -239.758 Base-Backbone interact. energy: -0.390 local terms energy: -233.018919 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -62.050 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -870.435565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.435565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.635565 (E_RNA) where: Base-Base interactions energy: -491.017 where: short stacking energy: -201.912 Base-Backbone interact. energy: -0.958 local terms energy: -241.660567 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -811.815761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.815761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.215761 (E_RNA) where: Base-Base interactions energy: -467.664 where: short stacking energy: -192.378 Base-Backbone interact. energy: -0.987 local terms energy: -213.564125 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -791.421208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.421208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.421208 (E_RNA) where: Base-Base interactions energy: -459.335 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.756 local terms energy: -196.330435 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: -135.000 (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: 440 Temperature: 1.350000 Total energy: -693.418142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.418142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218142 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -157.505 Base-Backbone interact. energy: 2.409 local terms energy: -189.134324 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1024.018892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.018892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.218892 (E_RNA) where: Base-Base interactions energy: -594.022 where: short stacking energy: -275.794 Base-Backbone interact. energy: -1.309 local terms energy: -291.888719 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -80.963 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1023.232180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.232180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.232180 (E_RNA) where: Base-Base interactions energy: -607.046 where: short stacking energy: -270.498 Base-Backbone interact. energy: 1.820 local terms energy: -283.006260 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -76.581 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -987.483661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.483661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.683661 (E_RNA) where: Base-Base interactions energy: -587.752 where: short stacking energy: -260.823 Base-Backbone interact. energy: 0.513 local terms energy: -263.444350 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -943.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.454588 (E_RNA) where: Base-Base interactions energy: -564.578 where: short stacking energy: -249.195 Base-Backbone interact. energy: -0.692 local terms energy: -245.185050 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -905.457096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.457096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.457096 (E_RNA) where: Base-Base interactions energy: -509.016 where: short stacking energy: -214.144 Base-Backbone interact. energy: 1.247 local terms energy: -262.688484 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -889.942456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.942456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.942456 (E_RNA) where: Base-Base interactions energy: -517.141 where: short stacking energy: -225.981 Base-Backbone interact. energy: -0.292 local terms energy: -237.509452 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -832.657129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.657129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.657129 (E_RNA) where: Base-Base interactions energy: -468.678 where: short stacking energy: -194.591 Base-Backbone interact. energy: -1.066 local terms energy: -227.913089 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -805.384859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.384859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.384859 (E_RNA) where: Base-Base interactions energy: -475.206 where: short stacking energy: -192.271 Base-Backbone interact. energy: -0.820 local terms energy: -194.358754 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -813.812680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.812680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.412680 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -187.737 Base-Backbone interact. energy: 0.116 local terms energy: -228.992975 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -752.477676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.477676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.477676 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.898 local terms energy: -195.917399 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1027.615796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.615796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.615796 (E_RNA) where: Base-Base interactions energy: -613.849 where: short stacking energy: -293.372 Base-Backbone interact. energy: 0.312 local terms energy: -279.078595 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1001.396650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.396650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.596650 (E_RNA) where: Base-Base interactions energy: -593.189 where: short stacking energy: -267.786 Base-Backbone interact. energy: -0.237 local terms energy: -271.170804 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -990.193779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.193779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.393779 (E_RNA) where: Base-Base interactions energy: -574.092 where: short stacking energy: -262.560 Base-Backbone interact. energy: -0.909 local terms energy: -278.392799 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -946.905811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.905811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.905811 (E_RNA) where: Base-Base interactions energy: -552.460 where: short stacking energy: -252.278 Base-Backbone interact. energy: -0.668 local terms energy: -258.777231 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -71.647 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -922.247982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.247982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.447982 (E_RNA) where: Base-Base interactions energy: -528.589 where: short stacking energy: -230.731 Base-Backbone interact. energy: -1.070 local terms energy: -255.789051 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -883.296793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.296793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.296793 (E_RNA) where: Base-Base interactions energy: -516.902 where: short stacking energy: -213.220 Base-Backbone interact. energy: 1.823 local terms energy: -233.217003 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -850.869091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.869091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.069091 (E_RNA) where: Base-Base interactions energy: -506.847 where: short stacking energy: -205.559 Base-Backbone interact. energy: -0.391 local terms energy: -206.830397 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -817.017353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.017353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.617353 (E_RNA) where: Base-Base interactions energy: -463.484 where: short stacking energy: -210.588 Base-Backbone interact. energy: 0.031 local terms energy: -222.163492 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -771.467054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.467054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.467054 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -183.947 Base-Backbone interact. energy: -0.900 local terms energy: -195.429977 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -772.735691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.735691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.535691 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -177.946 Base-Backbone interact. energy: -0.321 local terms energy: -203.147942 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1026.301290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.301290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.501290 (E_RNA) where: Base-Base interactions energy: -603.249 where: short stacking energy: -280.616 Base-Backbone interact. energy: -0.857 local terms energy: -285.394861 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -84.700 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1016.448920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.448920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.448920 (E_RNA) where: Base-Base interactions energy: -585.293 where: short stacking energy: -275.994 Base-Backbone interact. energy: -2.362 local terms energy: -293.794720 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -81.563 Dist. restrs. and SS energy: -135.000 (S_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: 443 Temperature: 1.000000 Total energy: -967.057533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.057533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.257533 (E_RNA) where: Base-Base interactions energy: -563.633 where: short stacking energy: -250.955 Base-Backbone interact. energy: -0.987 local terms energy: -265.638231 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -964.924884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.924884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.924884 (E_RNA) where: Base-Base interactions energy: -557.537 where: short stacking energy: -239.660 Base-Backbone interact. energy: -0.614 local terms energy: -271.774440 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -914.678833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.678833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.678833 (E_RNA) where: Base-Base interactions energy: -525.382 where: short stacking energy: -233.241 Base-Backbone interact. energy: -0.917 local terms energy: -253.380167 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: -135.000 (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: 443 Temperature: 1.150000 Total energy: -872.916340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.916340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.316340 (E_RNA) where: Base-Base interactions energy: -508.092 where: short stacking energy: -224.815 Base-Backbone interact. energy: -0.449 local terms energy: -234.775265 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -845.079378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.079378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.279378 (E_RNA) where: Base-Base interactions energy: -477.258 where: short stacking energy: -203.151 Base-Backbone interact. energy: -0.429 local terms energy: -230.591767 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -815.757433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.757433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.557433 (E_RNA) where: Base-Base interactions energy: -466.751 where: short stacking energy: -203.525 Base-Backbone interact. energy: 3.252 local terms energy: -219.058618 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -806.684754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.684754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.684754 (E_RNA) where: Base-Base interactions energy: -446.443 where: short stacking energy: -174.202 Base-Backbone interact. energy: -1.532 local terms energy: -223.709652 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -790.104597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.104597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.704597 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -187.956 Base-Backbone interact. energy: -0.342 local terms energy: -205.663114 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1042.599948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.599948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.599948 (E_RNA) where: Base-Base interactions energy: -624.181 where: short stacking energy: -289.607 Base-Backbone interact. energy: -0.138 local terms energy: -283.280941 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -993.606844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.606844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.806844 (E_RNA) where: Base-Base interactions energy: -586.778 where: short stacking energy: -270.914 Base-Backbone interact. energy: -1.345 local terms energy: -268.683151 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -982.248328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.448328 (E_RNA) where: Base-Base interactions energy: -570.294 where: short stacking energy: -262.472 Base-Backbone interact. energy: -0.653 local terms energy: -274.501477 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -931.912218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.912218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.912218 (E_RNA) where: Base-Base interactions energy: -549.320 where: short stacking energy: -223.202 Base-Backbone interact. energy: -0.787 local terms energy: -246.805608 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -891.692292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.692292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.692292 (E_RNA) where: Base-Base interactions energy: -514.232 where: short stacking energy: -226.863 Base-Backbone interact. energy: -0.432 local terms energy: -242.029126 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: -135.000 (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: 444 Temperature: 1.150000 Total energy: -881.964032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.964032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.164032 (E_RNA) where: Base-Base interactions energy: -511.958 where: short stacking energy: -229.136 Base-Backbone interact. energy: 4.435 local terms energy: -237.641391 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -822.151881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.151881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.351881 (E_RNA) where: Base-Base interactions energy: -483.034 where: short stacking energy: -211.175 Base-Backbone interact. energy: -0.663 local terms energy: -210.655560 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -804.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.019679 (E_RNA) where: Base-Base interactions energy: -456.797 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.550 local terms energy: -211.673522 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -756.664073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.664073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.864073 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -175.229 Base-Backbone interact. energy: 1.160 local terms energy: -190.008548 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -767.395599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.395599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.195599 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -172.875 Base-Backbone interact. energy: 1.568 local terms energy: -197.549694 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1034.410907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.410907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.610907 (E_RNA) where: Base-Base interactions energy: -600.402 where: short stacking energy: -277.604 Base-Backbone interact. energy: -1.583 local terms energy: -295.625572 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -84.089 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1012.806659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.806659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.006659 (E_RNA) where: Base-Base interactions energy: -586.508 where: short stacking energy: -273.234 Base-Backbone interact. energy: 0.994 local terms energy: -290.492360 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -71.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -985.890717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.890717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.090717 (E_RNA) where: Base-Base interactions energy: -577.763 where: short stacking energy: -273.400 Base-Backbone interact. energy: 1.256 local terms energy: -272.584605 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -937.504044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.504044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.704044 (E_RNA) where: Base-Base interactions energy: -527.173 where: short stacking energy: -237.877 Base-Backbone interact. energy: -1.128 local terms energy: -272.403153 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -914.727128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.727128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.727128 (E_RNA) where: Base-Base interactions energy: -520.122 where: short stacking energy: -230.904 Base-Backbone interact. energy: -0.403 local terms energy: -259.202405 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: -135.000 (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: 445 Temperature: 1.150000 Total energy: -875.573537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.573537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.573537 (E_RNA) where: Base-Base interactions energy: -484.149 where: short stacking energy: -219.987 Base-Backbone interact. energy: -0.184 local terms energy: -256.239735 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -65.783 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -826.185418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.185418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.185418 (E_RNA) where: Base-Base interactions energy: -481.732 where: short stacking energy: -202.628 Base-Backbone interact. energy: -0.511 local terms energy: -208.942657 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -795.868764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.868764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.068764 (E_RNA) where: Base-Base interactions energy: -462.030 where: short stacking energy: -193.826 Base-Backbone interact. energy: -0.366 local terms energy: -196.673511 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -787.730991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.730991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.730991 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -185.493 Base-Backbone interact. energy: -1.232 local terms energy: -215.487593 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -764.694559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.694559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.494559 (E_RNA) where: Base-Base interactions energy: -449.640 where: short stacking energy: -195.209 Base-Backbone interact. energy: -0.107 local terms energy: -181.746978 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1022.975397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.975397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.575397 (E_RNA) where: Base-Base interactions energy: -597.453 where: short stacking energy: -292.977 Base-Backbone interact. energy: -0.817 local terms energy: -293.305444 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -86.790 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1013.646188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.646188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.846188 (E_RNA) where: Base-Base interactions energy: -591.944 where: short stacking energy: -271.600 Base-Backbone interact. energy: -0.959 local terms energy: -283.943147 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -83.345 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -987.936279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.936279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.136279 (E_RNA) where: Base-Base interactions energy: -573.744 where: short stacking energy: -270.716 Base-Backbone interact. energy: -0.601 local terms energy: -276.791635 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -73.739 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -906.131391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.131391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.131391 (E_RNA) where: Base-Base interactions energy: -528.628 where: short stacking energy: -242.507 Base-Backbone interact. energy: -1.331 local terms energy: -241.172570 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -894.908952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.908952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.108952 (E_RNA) where: Base-Base interactions energy: -520.001 where: short stacking energy: -225.099 Base-Backbone interact. energy: -0.980 local terms energy: -237.127831 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -870.331448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.531448 (E_RNA) where: Base-Base interactions energy: -510.767 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.235 local terms energy: -222.529315 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -816.828287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.828287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.628287 (E_RNA) where: Base-Base interactions energy: -457.363 where: short stacking energy: -199.809 Base-Backbone interact. energy: 0.662 local terms energy: -226.926565 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: -133.200 (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: 446 Temperature: 1.250000 Total energy: -785.651435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.651435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.851435 (E_RNA) where: Base-Base interactions energy: -447.930 where: short stacking energy: -200.509 Base-Backbone interact. energy: -0.773 local terms energy: -209.148853 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: -127.800 (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: 446 Temperature: 1.300000 Total energy: -768.003364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.003364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.003364 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -178.188 Base-Backbone interact. energy: -1.690 local terms energy: -195.523858 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -733.586821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.586821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186821 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.329 local terms energy: -181.018495 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1012.385816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.385816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.385816 (E_RNA) where: Base-Base interactions energy: -588.900 where: short stacking energy: -266.719 Base-Backbone interact. energy: -0.751 local terms energy: -287.734326 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -981.291778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.291778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.291778 (E_RNA) where: Base-Base interactions energy: -567.598 where: short stacking energy: -264.919 Base-Backbone interact. energy: -0.784 local terms energy: -277.910460 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: -135.000 (S_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: 447 Temperature: 1.000000 Total energy: -996.647275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.647275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.847275 (E_RNA) where: Base-Base interactions energy: -573.462 where: short stacking energy: -264.012 Base-Backbone interact. energy: -0.625 local terms energy: -285.759925 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -82.572 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -916.806959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.806959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.006959 (E_RNA) where: Base-Base interactions energy: -513.463 where: short stacking energy: -248.789 Base-Backbone interact. energy: -0.030 local terms energy: -266.513955 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -73.836 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -863.988004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.988004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.988004 (E_RNA) where: Base-Base interactions energy: -488.142 where: short stacking energy: -208.443 Base-Backbone interact. energy: -0.150 local terms energy: -240.695486 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: -135.000 (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: 447 Temperature: 1.150000 Total energy: -839.003351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.003351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.203351 (E_RNA) where: Base-Base interactions energy: -485.407 where: short stacking energy: -200.836 Base-Backbone interact. energy: 1.019 local terms energy: -217.815442 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -826.173049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.173049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.173049 (E_RNA) where: Base-Base interactions energy: -457.533 where: short stacking energy: -213.830 Base-Backbone interact. energy: -0.772 local terms energy: -232.868334 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -784.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.332957 (E_RNA) where: Base-Base interactions energy: -457.828 where: short stacking energy: -180.217 Base-Backbone interact. energy: -0.891 local terms energy: -190.614156 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -792.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.035149 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -166.693 Base-Backbone interact. energy: 0.015 local terms energy: -234.054339 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -735.199098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.199098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399098 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.123 local terms energy: -166.155367 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: -127.800 (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: 448 Temperature: 0.900000 Total energy: -1017.343742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.343742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.543742 (E_RNA) where: Base-Base interactions energy: -592.328 where: short stacking energy: -276.656 Base-Backbone interact. energy: -0.896 local terms energy: -287.319268 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -81.480 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1007.439154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.439154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.639154 (E_RNA) where: Base-Base interactions energy: -590.492 where: short stacking energy: -262.744 Base-Backbone interact. energy: -1.507 local terms energy: -278.640398 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -76.013 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -971.913463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.913463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.113463 (E_RNA) where: Base-Base interactions energy: -562.329 where: short stacking energy: -259.576 Base-Backbone interact. energy: -0.914 local terms energy: -271.870445 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -78.692 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -920.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.237226 (E_RNA) where: Base-Base interactions energy: -535.585 where: short stacking energy: -241.924 Base-Backbone interact. energy: -0.431 local terms energy: -251.221072 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: -133.200 (S_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: 448 Temperature: 1.100000 Total energy: -856.392500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.392500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.392500 (E_RNA) where: Base-Base interactions energy: -488.913 where: short stacking energy: -221.268 Base-Backbone interact. energy: -2.226 local terms energy: -230.253789 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: -135.000 (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: 448 Temperature: 1.150000 Total energy: -861.109979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.109979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.309979 (E_RNA) where: Base-Base interactions energy: -490.353 where: short stacking energy: -218.097 Base-Backbone interact. energy: -1.187 local terms energy: -232.770658 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -812.213007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.213007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.213007 (E_RNA) where: Base-Base interactions energy: -453.611 where: short stacking energy: -193.213 Base-Backbone interact. energy: -1.017 local terms energy: -222.585572 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -789.715070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.715070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.515070 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -178.302 Base-Backbone interact. energy: 0.271 local terms energy: -215.604109 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -791.475482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.475482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.875482 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -193.927 Base-Backbone interact. energy: -1.644 local terms energy: -213.193875 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -763.944175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.944175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.944175 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -170.068 Base-Backbone interact. energy: 3.195 local terms energy: -209.549621 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1023.661643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.661643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.661643 (E_RNA) where: Base-Base interactions energy: -590.290 where: short stacking energy: -286.210 Base-Backbone interact. energy: 3.040 local terms energy: -301.411536 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -83.694 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -997.839940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.839940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.839940 (E_RNA) where: Base-Base interactions energy: -596.405 where: short stacking energy: -255.833 Base-Backbone interact. energy: -0.306 local terms energy: -266.128486 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -70.421 Dist. restrs. and SS energy: -135.000 (S_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: 449 Temperature: 1.000000 Total energy: -990.859594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.859594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.659594 (E_RNA) where: Base-Base interactions energy: -588.742 where: short stacking energy: -261.666 Base-Backbone interact. energy: -1.122 local terms energy: -267.795005 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -919.005177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.005177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.605177 (E_RNA) where: Base-Base interactions energy: -524.410 where: short stacking energy: -231.846 Base-Backbone interact. energy: 0.709 local terms energy: -263.904309 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -866.443742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.443742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.643742 (E_RNA) where: Base-Base interactions energy: -488.986 where: short stacking energy: -215.337 Base-Backbone interact. energy: -0.786 local terms energy: -239.872533 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -843.346233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.346233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.346233 (E_RNA) where: Base-Base interactions energy: -489.251 where: short stacking energy: -202.157 Base-Backbone interact. energy: 1.643 local terms energy: -220.738573 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -798.167037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.167037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.367037 (E_RNA) where: Base-Base interactions energy: -462.754 where: short stacking energy: -181.923 Base-Backbone interact. energy: -0.978 local terms energy: -197.634694 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -791.581880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.581880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.181880 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -200.596 Base-Backbone interact. energy: -0.483 local terms energy: -215.276445 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -775.176248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.176248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.976248 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -181.324 Base-Backbone interact. energy: -0.506 local terms energy: -210.002849 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -764.362148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.362148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.362148 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -193.735 Base-Backbone interact. energy: -0.957 local terms energy: -191.702975 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1024.918711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.918711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.918711 (E_RNA) where: Base-Base interactions energy: -613.393 where: short stacking energy: -275.727 Base-Backbone interact. energy: -1.095 local terms energy: -275.430559 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -983.764650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.764650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.764650 (E_RNA) where: Base-Base interactions energy: -577.426 where: short stacking energy: -271.226 Base-Backbone interact. energy: 0.059 local terms energy: -271.397288 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: -135.000 (S_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: 450 Temperature: 1.000000 Total energy: -1002.914775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.914775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.914775 (E_RNA) where: Base-Base interactions energy: -587.721 where: short stacking energy: -272.392 Base-Backbone interact. energy: -0.932 local terms energy: -279.261337 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -83.743 Dist. restrs. and SS energy: -135.000 (S_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: -892.027910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.027910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.227910 (E_RNA) where: Base-Base interactions energy: -512.764 where: short stacking energy: -225.851 Base-Backbone interact. energy: 1.632 local terms energy: -244.095849 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -867.742901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.742901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.942901 (E_RNA) where: Base-Base interactions energy: -497.139 where: short stacking energy: -229.494 Base-Backbone interact. energy: -0.673 local terms energy: -233.130288 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -835.493676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.493676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.493676 (E_RNA) where: Base-Base interactions energy: -470.356 where: short stacking energy: -209.732 Base-Backbone interact. energy: -0.634 local terms energy: -229.503674 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -838.034908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.034908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.034908 (E_RNA) where: Base-Base interactions energy: -485.947 where: short stacking energy: -219.136 Base-Backbone interact. energy: -0.484 local terms energy: -216.604248 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -794.561981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.561981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.361981 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.851 local terms energy: -216.394322 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -756.163256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.163256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.163256 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.991 local terms energy: -186.925491 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: -135.000 (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: 450 Temperature: 1.350000 Total energy: -739.028888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.028888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228888 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.259 local terms energy: -168.900740 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1035.106509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.106509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.306509 (E_RNA) where: Base-Base interactions energy: -600.049 where: short stacking energy: -263.565 Base-Backbone interact. energy: -2.757 local terms energy: -295.500834 where: bonds (distance) C4'-P energy: -57.190 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -79.708 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1024.616600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.616600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.616600 (E_RNA) where: Base-Base interactions energy: -594.638 where: short stacking energy: -282.662 Base-Backbone interact. energy: -0.892 local terms energy: -294.086800 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -84.316 Dist. restrs. and SS energy: -135.000 (S_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: -979.781177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.781177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.781177 (E_RNA) where: Base-Base interactions energy: -572.889 where: short stacking energy: -279.537 Base-Backbone interact. energy: -0.833 local terms energy: -271.059517 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -84.500 Dist. restrs. and SS energy: -135.000 (S_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: -934.446730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.446730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.646730 (E_RNA) where: Base-Base interactions energy: -539.822 where: short stacking energy: -256.630 Base-Backbone interact. energy: -0.878 local terms energy: -256.946379 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -878.430545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.430545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.630545 (E_RNA) where: Base-Base interactions energy: -506.361 where: short stacking energy: -225.503 Base-Backbone interact. energy: -0.474 local terms energy: -234.795608 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -842.613287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.613287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.813287 (E_RNA) where: Base-Base interactions energy: -484.145 where: short stacking energy: -194.542 Base-Backbone interact. energy: -0.211 local terms energy: -221.458175 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -835.048277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.048277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.048277 (E_RNA) where: Base-Base interactions energy: -463.050 where: short stacking energy: -194.439 Base-Backbone interact. energy: -1.005 local terms energy: -235.993792 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -777.949407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.949407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.149407 (E_RNA) where: Base-Base interactions energy: -444.789 where: short stacking energy: -181.717 Base-Backbone interact. energy: -0.818 local terms energy: -195.541958 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -787.569515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.569515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.969515 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -166.343 Base-Backbone interact. energy: 0.519 local terms energy: -229.966703 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -761.266895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.266895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.466895 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.031 local terms energy: -198.548179 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1044.666309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.666309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.866309 (E_RNA) where: Base-Base interactions energy: -617.580 where: short stacking energy: -286.720 Base-Backbone interact. energy: -0.173 local terms energy: -290.113411 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -84.407 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -999.041287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.041287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.041287 (E_RNA) where: Base-Base interactions energy: -588.282 where: short stacking energy: -264.552 Base-Backbone interact. energy: -0.963 local terms energy: -274.796944 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -135.000 (S_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: -989.712179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.712179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.912179 (E_RNA) where: Base-Base interactions energy: -575.061 where: short stacking energy: -261.956 Base-Backbone interact. energy: 0.550 local terms energy: -278.400899 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -925.542907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.542907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.342907 (E_RNA) where: Base-Base interactions energy: -543.541 where: short stacking energy: -237.344 Base-Backbone interact. energy: 4.475 local terms energy: -253.277153 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: -133.200 (S_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: 452 Temperature: 1.100000 Total energy: -895.943002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.943002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.543002 (E_RNA) where: Base-Base interactions energy: -531.528 where: short stacking energy: -239.984 Base-Backbone interact. energy: -0.591 local terms energy: -232.424339 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -858.318279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.318279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.318279 (E_RNA) where: Base-Base interactions energy: -494.027 where: short stacking energy: -200.044 Base-Backbone interact. energy: -1.296 local terms energy: -227.994791 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -848.770518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.770518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.970518 (E_RNA) where: Base-Base interactions energy: -467.690 where: short stacking energy: -214.291 Base-Backbone interact. energy: -0.139 local terms energy: -244.141653 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -779.032854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.032854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.232854 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.472 local terms energy: -202.232320 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -781.829117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.829117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.429117 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.740 local terms energy: -219.442166 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -738.280165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.280165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280166 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -169.528 Base-Backbone interact. energy: 4.013 local terms energy: -177.847123 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1037.211010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.211010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.011010 (E_RNA) where: Base-Base interactions energy: -614.326 where: short stacking energy: -277.800 Base-Backbone interact. energy: -0.083 local terms energy: -289.602428 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -974.432263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.432263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.432263 (E_RNA) where: Base-Base interactions energy: -571.214 where: short stacking energy: -245.231 Base-Backbone interact. energy: -0.112 local terms energy: -268.106281 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: -135.000 (S_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: 453 Temperature: 1.000000 Total energy: -978.694090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.694090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.694090 (E_RNA) where: Base-Base interactions energy: -560.987 where: short stacking energy: -251.468 Base-Backbone interact. energy: -0.872 local terms energy: -281.835402 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -76.659 Dist. restrs. and SS energy: -135.000 (S_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: 453 Temperature: 1.050000 Total energy: -925.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.817891 (E_RNA) where: Base-Base interactions energy: -529.611 where: short stacking energy: -235.199 Base-Backbone interact. energy: -0.750 local terms energy: -260.456624 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -881.805328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.805328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.605328 (E_RNA) where: Base-Base interactions energy: -518.938 where: short stacking energy: -232.835 Base-Backbone interact. energy: -0.749 local terms energy: -228.918092 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -831.631202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.631202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.831202 (E_RNA) where: Base-Base interactions energy: -490.876 where: short stacking energy: -215.430 Base-Backbone interact. energy: 0.641 local terms energy: -204.596218 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -810.175659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.175659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.375659 (E_RNA) where: Base-Base interactions energy: -465.190 where: short stacking energy: -190.184 Base-Backbone interact. energy: 0.106 local terms energy: -208.291643 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -781.394309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.394309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.194309 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -181.036 Base-Backbone interact. energy: 0.573 local terms energy: -204.319710 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -804.533963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.533963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.733963 (E_RNA) where: Base-Base interactions energy: -461.219 where: short stacking energy: -183.199 Base-Backbone interact. energy: -0.678 local terms energy: -205.836919 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -738.894355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.894355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.094355 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -166.981 Base-Backbone interact. energy: 0.253 local terms energy: -192.002731 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1030.109805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.109805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.309806 (E_RNA) where: Base-Base interactions energy: -604.996 where: short stacking energy: -281.172 Base-Backbone interact. energy: -1.173 local terms energy: -287.141659 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -75.961 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1001.854194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.854194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.854194 (E_RNA) where: Base-Base interactions energy: -593.929 where: short stacking energy: -271.572 Base-Backbone interact. energy: 1.793 local terms energy: -274.719024 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: -135.000 (S_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: 454 Temperature: 1.000000 Total energy: -960.333808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.333808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.133808 (E_RNA) where: Base-Base interactions energy: -543.536 where: short stacking energy: -252.461 Base-Backbone interact. energy: -0.682 local terms energy: -282.916314 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -952.288729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.288729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.488729 (E_RNA) where: Base-Base interactions energy: -541.800 where: short stacking energy: -239.856 Base-Backbone interact. energy: -0.463 local terms energy: -273.225508 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -929.647475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.647475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.847475 (E_RNA) where: Base-Base interactions energy: -525.270 where: short stacking energy: -242.022 Base-Backbone interact. energy: -0.729 local terms energy: -266.848539 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -853.029693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.029693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.829693 (E_RNA) where: Base-Base interactions energy: -482.771 where: short stacking energy: -205.946 Base-Backbone interact. energy: -0.377 local terms energy: -236.681704 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -804.034108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.034108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.034108 (E_RNA) where: Base-Base interactions energy: -446.222 where: short stacking energy: -187.598 Base-Backbone interact. energy: 1.801 local terms energy: -224.613259 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -791.099130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.099130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.099130 (E_RNA) where: Base-Base interactions energy: -450.492 where: short stacking energy: -183.814 Base-Backbone interact. energy: 2.278 local terms energy: -207.885140 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -768.569828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.569828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.769828 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -155.843 Base-Backbone interact. energy: -1.371 local terms energy: -202.837915 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -724.135987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.135987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135987 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.565 local terms energy: -179.036222 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1022.752611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.752611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.952611 (E_RNA) where: Base-Base interactions energy: -612.376 where: short stacking energy: -267.707 Base-Backbone interact. energy: -0.058 local terms energy: -273.518354 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1010.683107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.683107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.883107 (E_RNA) where: Base-Base interactions energy: -588.092 where: short stacking energy: -274.548 Base-Backbone interact. energy: -1.103 local terms energy: -284.688331 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -953.878988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.878988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.678988 (E_RNA) where: Base-Base interactions energy: -544.725 where: short stacking energy: -248.701 Base-Backbone interact. energy: -0.803 local terms energy: -275.150637 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -944.763502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.763502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.963502 (E_RNA) where: Base-Base interactions energy: -554.520 where: short stacking energy: -263.228 Base-Backbone interact. energy: -0.765 local terms energy: -252.678780 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -919.057070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.057070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.257070 (E_RNA) where: Base-Base interactions energy: -537.646 where: short stacking energy: -248.071 Base-Backbone interact. energy: -0.427 local terms energy: -244.183560 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -851.713228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.713228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.313228 (E_RNA) where: Base-Base interactions energy: -482.214 where: short stacking energy: -210.650 Base-Backbone interact. energy: -0.492 local terms energy: -237.606959 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -808.398642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.398642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.198642 (E_RNA) where: Base-Base interactions energy: -466.025 where: short stacking energy: -197.139 Base-Backbone interact. energy: -0.540 local terms energy: -208.633848 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -787.428981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.428981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.828981 (E_RNA) where: Base-Base interactions energy: -459.425 where: short stacking energy: -182.832 Base-Backbone interact. energy: -0.450 local terms energy: -197.953969 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -774.228861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.228861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.428861 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.902 local terms energy: -194.329822 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -751.895534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.895534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895534 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -171.915 Base-Backbone interact. energy: 0.367 local terms energy: -191.331532 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1016.817181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.817181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.017181 (E_RNA) where: Base-Base interactions energy: -600.367 where: short stacking energy: -269.064 Base-Backbone interact. energy: -1.418 local terms energy: -278.231478 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1012.580439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.580439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.780439 (E_RNA) where: Base-Base interactions energy: -618.994 where: short stacking energy: -278.697 Base-Backbone interact. energy: -2.662 local terms energy: -254.124031 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -962.900701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.900701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.900701 (E_RNA) where: Base-Base interactions energy: -569.440 where: short stacking energy: -265.157 Base-Backbone interact. energy: -1.335 local terms energy: -257.125592 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: -135.000 (S_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: 456 Temperature: 1.050000 Total energy: -926.288151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.288151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.288151 (E_RNA) where: Base-Base interactions energy: -533.328 where: short stacking energy: -247.778 Base-Backbone interact. energy: 0.431 local terms energy: -258.391583 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -75.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -902.356521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.356521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.356521 (E_RNA) where: Base-Base interactions energy: -512.623 where: short stacking energy: -234.125 Base-Backbone interact. energy: -0.537 local terms energy: -254.196747 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: -135.000 (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: 456 Temperature: 1.150000 Total energy: -843.683587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.683587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.483587 (E_RNA) where: Base-Base interactions energy: -488.564 where: short stacking energy: -214.697 Base-Backbone interact. energy: -0.115 local terms energy: -221.804358 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -815.857708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.857708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.657708 (E_RNA) where: Base-Base interactions energy: -452.038 where: short stacking energy: -190.708 Base-Backbone interact. energy: -0.270 local terms energy: -230.349928 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -791.635266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.835266 (E_RNA) where: Base-Base interactions energy: -460.302 where: short stacking energy: -184.470 Base-Backbone interact. energy: -0.428 local terms energy: -194.104834 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -777.268055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.268055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.668055 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -178.012 Base-Backbone interact. energy: -1.630 local terms energy: -208.350039 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -742.185754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.185754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185754 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.264 local terms energy: -186.695547 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1026.925111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.925111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.125111 (E_RNA) where: Base-Base interactions energy: -608.521 where: short stacking energy: -268.083 Base-Backbone interact. energy: 1.860 local terms energy: -283.463738 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -83.355 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1004.871767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.871767 (E_RNA) where: Base-Base interactions energy: -584.230 where: short stacking energy: -265.983 Base-Backbone interact. energy: -0.689 local terms energy: -284.952846 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -80.704 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -972.269539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.269539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.469539 (E_RNA) where: Base-Base interactions energy: -569.649 where: short stacking energy: -274.899 Base-Backbone interact. energy: -0.330 local terms energy: -265.491145 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -79.122 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -929.185740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.185740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.385740 (E_RNA) where: Base-Base interactions energy: -539.996 where: short stacking energy: -230.028 Base-Backbone interact. energy: -1.573 local terms energy: -250.817196 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -875.755578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.755578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.355578 (E_RNA) where: Base-Base interactions energy: -505.592 where: short stacking energy: -221.438 Base-Backbone interact. energy: -0.210 local terms energy: -238.553404 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -845.941137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.941137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.141137 (E_RNA) where: Base-Base interactions energy: -500.389 where: short stacking energy: -194.921 Base-Backbone interact. energy: -0.364 local terms energy: -208.387959 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -812.386777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.386777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.586777 (E_RNA) where: Base-Base interactions energy: -454.172 where: short stacking energy: -188.955 Base-Backbone interact. energy: -1.621 local terms energy: -219.794607 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -785.457086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.457086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.257086 (E_RNA) where: Base-Base interactions energy: -453.955 where: short stacking energy: -183.359 Base-Backbone interact. energy: -0.273 local terms energy: -198.028348 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -784.587052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.587052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.187052 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -180.178 Base-Backbone interact. energy: -1.648 local terms energy: -217.795447 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -745.500094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.500094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.500094 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.639 local terms energy: -201.902371 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1013.236883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.236883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.436883 (E_RNA) where: Base-Base interactions energy: -587.759 where: short stacking energy: -263.076 Base-Backbone interact. energy: -2.908 local terms energy: -285.770598 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -58.708 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -991.198930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.198930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.998930 (E_RNA) where: Base-Base interactions energy: -586.849 where: short stacking energy: -265.830 Base-Backbone interact. energy: -0.596 local terms energy: -270.553783 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -75.777 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -978.409757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.409757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.609757 (E_RNA) where: Base-Base interactions energy: -573.208 where: short stacking energy: -261.421 Base-Backbone interact. energy: -0.480 local terms energy: -267.921318 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -946.712543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.712543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.912543 (E_RNA) where: Base-Base interactions energy: -546.014 where: short stacking energy: -251.519 Base-Backbone interact. energy: -0.527 local terms energy: -263.371119 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -77.160 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -906.911985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.911985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.111985 (E_RNA) where: Base-Base interactions energy: -529.473 where: short stacking energy: -235.058 Base-Backbone interact. energy: 2.258 local terms energy: -242.897082 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -846.460830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.460830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.860830 (E_RNA) where: Base-Base interactions energy: -473.413 where: short stacking energy: -204.714 Base-Backbone interact. energy: -0.332 local terms energy: -243.115455 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -811.627350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.627350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.427350 (E_RNA) where: Base-Base interactions energy: -465.702 where: short stacking energy: -205.745 Base-Backbone interact. energy: 0.277 local terms energy: -213.001833 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: -133.200 (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: 458 Temperature: 1.250000 Total energy: -791.165442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.165442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.165442 (E_RNA) where: Base-Base interactions energy: -460.321 where: short stacking energy: -202.004 Base-Backbone interact. energy: 3.920 local terms energy: -199.764645 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -776.177057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.177057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.977057 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.910 local terms energy: -205.740412 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -783.698655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.698655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.498655 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.736 local terms energy: -201.880039 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1034.864721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.864721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.064721 (E_RNA) where: Base-Base interactions energy: -623.049 where: short stacking energy: -271.895 Base-Backbone interact. energy: -0.379 local terms energy: -274.636984 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1008.335495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.335495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.535495 (E_RNA) where: Base-Base interactions energy: -594.145 where: short stacking energy: -264.135 Base-Backbone interact. energy: -0.907 local terms energy: -276.483880 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -984.927198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.927198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.727198 (E_RNA) where: Base-Base interactions energy: -578.407 where: short stacking energy: -257.650 Base-Backbone interact. energy: 2.062 local terms energy: -275.382568 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -945.755802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.755802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.755803 (E_RNA) where: Base-Base interactions energy: -542.554 where: short stacking energy: -244.245 Base-Backbone interact. energy: 3.088 local terms energy: -271.290197 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -75.790 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -916.059376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.059376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.059376 (E_RNA) where: Base-Base interactions energy: -539.635 where: short stacking energy: -241.297 Base-Backbone interact. energy: 3.509 local terms energy: -244.933629 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: -135.000 (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: 459 Temperature: 1.150000 Total energy: -834.504415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.504415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.704415 (E_RNA) where: Base-Base interactions energy: -467.243 where: short stacking energy: -207.833 Base-Backbone interact. energy: -0.999 local terms energy: -229.462557 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -812.301288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.301288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.301288 (E_RNA) where: Base-Base interactions energy: -450.901 where: short stacking energy: -191.333 Base-Backbone interact. energy: 1.744 local terms energy: -228.144681 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -805.833011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.833011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.833011 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -185.686 Base-Backbone interact. energy: -0.011 local terms energy: -225.867353 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -773.016705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.016705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.016705 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -182.474 Base-Backbone interact. energy: -0.440 local terms energy: -205.474771 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -776.013231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.813231 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -178.139 Base-Backbone interact. energy: 0.259 local terms energy: -202.660388 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1011.704607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.704607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.904607 (E_RNA) where: Base-Base interactions energy: -598.099 where: short stacking energy: -293.834 Base-Backbone interact. energy: -0.305 local terms energy: -276.501308 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -62.890 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1010.083612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.083612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.083612 (E_RNA) where: Base-Base interactions energy: -599.250 where: short stacking energy: -273.290 Base-Backbone interact. energy: -0.619 local terms energy: -275.215176 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: -135.000 (S_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: 460 Temperature: 1.000000 Total energy: -974.477128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.477128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.677128 (E_RNA) where: Base-Base interactions energy: -560.149 where: short stacking energy: -249.300 Base-Backbone interact. energy: -0.314 local terms energy: -277.213653 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -926.138075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.138075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.138075 (E_RNA) where: Base-Base interactions energy: -546.709 where: short stacking energy: -229.897 Base-Backbone interact. energy: -0.867 local terms energy: -243.561573 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -947.667481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.667481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.067481 (E_RNA) where: Base-Base interactions energy: -566.888 where: short stacking energy: -254.818 Base-Backbone interact. energy: -1.353 local terms energy: -249.826423 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -833.230675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.230675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.430675 (E_RNA) where: Base-Base interactions energy: -479.497 where: short stacking energy: -205.416 Base-Backbone interact. energy: -0.560 local terms energy: -216.374506 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -832.157921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.157921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.157921 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -196.742 Base-Backbone interact. energy: -0.716 local terms energy: -246.928558 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -811.848605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.848605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.448605 (E_RNA) where: Base-Base interactions energy: -452.794 where: short stacking energy: -189.385 Base-Backbone interact. energy: -0.513 local terms energy: -227.142192 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -783.862956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.862956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.662956 (E_RNA) where: Base-Base interactions energy: -449.696 where: short stacking energy: -178.890 Base-Backbone interact. energy: 0.169 local terms energy: -201.135826 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -784.786487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.786487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.586487 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -181.780 Base-Backbone interact. energy: -1.024 local terms energy: -220.028995 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1017.639538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.639538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.839538 (E_RNA) where: Base-Base interactions energy: -595.588 where: short stacking energy: -273.029 Base-Backbone interact. energy: -0.403 local terms energy: -284.848363 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -999.165926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.165926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.165926 (E_RNA) where: Base-Base interactions energy: -590.595 where: short stacking energy: -249.117 Base-Backbone interact. energy: -0.367 local terms energy: -273.204221 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -79.775 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -992.428450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.428450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.628450 (E_RNA) where: Base-Base interactions energy: -584.695 where: short stacking energy: -251.028 Base-Backbone interact. energy: -1.182 local terms energy: -269.750980 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -70.606 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -956.316517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.316517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.516517 (E_RNA) where: Base-Base interactions energy: -547.152 where: short stacking energy: -254.958 Base-Backbone interact. energy: -1.252 local terms energy: -271.113164 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -74.932 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -938.213229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.213229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.813229 (E_RNA) where: Base-Base interactions energy: -553.450 where: short stacking energy: -237.767 Base-Backbone interact. energy: -0.961 local terms energy: -252.401968 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -846.105271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.105271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.105271 (E_RNA) where: Base-Base interactions energy: -471.103 where: short stacking energy: -205.295 Base-Backbone interact. energy: -0.211 local terms energy: -239.791852 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -809.897216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.897216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.897216 (E_RNA) where: Base-Base interactions energy: -451.314 where: short stacking energy: -180.491 Base-Backbone interact. energy: 0.407 local terms energy: -223.989728 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -818.845603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.845603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.645603 (E_RNA) where: Base-Base interactions energy: -460.629 where: short stacking energy: -190.046 Base-Backbone interact. energy: -0.775 local terms energy: -224.240964 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: -133.200 (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: 461 Temperature: 1.300000 Total energy: -786.248358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.248358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.248358 (E_RNA) where: Base-Base interactions energy: -455.598 where: short stacking energy: -191.223 Base-Backbone interact. energy: -1.536 local terms energy: -194.113598 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -764.720615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.720615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.320615 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.886 local terms energy: -205.587024 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1012.599841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.599841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.799841 (E_RNA) where: Base-Base interactions energy: -601.836 where: short stacking energy: -272.496 Base-Backbone interact. energy: -1.023 local terms energy: -272.940636 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -983.887378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.887378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.887378 (E_RNA) where: Base-Base interactions energy: -571.273 where: short stacking energy: -266.222 Base-Backbone interact. energy: 0.203 local terms energy: -277.817477 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -77.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -963.415316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.415316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.415316 (E_RNA) where: Base-Base interactions energy: -562.624 where: short stacking energy: -263.403 Base-Backbone interact. energy: -0.912 local terms energy: -264.879149 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -73.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -941.858746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.858746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.058746 (E_RNA) where: Base-Base interactions energy: -541.893 where: short stacking energy: -244.865 Base-Backbone interact. energy: -1.104 local terms energy: -262.061849 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -942.937416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.937416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.937416 (E_RNA) where: Base-Base interactions energy: -547.914 where: short stacking energy: -240.316 Base-Backbone interact. energy: -0.350 local terms energy: -259.672712 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -77.423 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -862.028159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.028159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.228159 (E_RNA) where: Base-Base interactions energy: -492.670 where: short stacking energy: -230.307 Base-Backbone interact. energy: -0.388 local terms energy: -232.170251 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -823.130753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.130753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.930753 (E_RNA) where: Base-Base interactions energy: -465.616 where: short stacking energy: -200.544 Base-Backbone interact. energy: 0.909 local terms energy: -225.224321 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -783.357205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.357205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.357205 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -189.545 Base-Backbone interact. energy: 3.157 local terms energy: -216.177764 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -768.955510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.955510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.755510 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -187.724 Base-Backbone interact. energy: 0.806 local terms energy: -204.209370 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -781.539268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.539268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.539268 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -173.682 Base-Backbone interact. energy: -1.145 local terms energy: -217.056598 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1017.987390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.987390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.187390 (E_RNA) where: Base-Base interactions energy: -610.747 where: short stacking energy: -276.739 Base-Backbone interact. energy: -1.505 local terms energy: -268.935253 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -75.509 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -991.186748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.786748 (E_RNA) where: Base-Base interactions energy: -577.330 where: short stacking energy: -260.249 Base-Backbone interact. energy: -2.007 local terms energy: -280.449700 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -61.375 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -988.320715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.320715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.320715 (E_RNA) where: Base-Base interactions energy: -573.661 where: short stacking energy: -261.149 Base-Backbone interact. energy: -0.752 local terms energy: -278.908383 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: -135.000 (S_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: 463 Temperature: 1.050000 Total energy: -943.292576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.292576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.092576 (E_RNA) where: Base-Base interactions energy: -549.002 where: short stacking energy: -247.158 Base-Backbone interact. energy: 0.695 local terms energy: -261.785532 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: -133.200 (S_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: 463 Temperature: 1.100000 Total energy: -941.252673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.252673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.252673 (E_RNA) where: Base-Base interactions energy: -549.507 where: short stacking energy: -242.874 Base-Backbone interact. energy: 0.253 local terms energy: -256.999162 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -66.545 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -830.509588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.509588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.509588 (E_RNA) where: Base-Base interactions energy: -477.240 where: short stacking energy: -218.443 Base-Backbone interact. energy: 0.018 local terms energy: -218.287933 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -831.789184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.789184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.789184 (E_RNA) where: Base-Base interactions energy: -469.610 where: short stacking energy: -199.939 Base-Backbone interact. energy: 0.089 local terms energy: -227.267925 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -808.694003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.694003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.694003 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -195.107 Base-Backbone interact. energy: -1.786 local terms energy: -221.313396 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -778.549624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.549624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.549624 (E_RNA) where: Base-Base interactions energy: -450.967 where: short stacking energy: -191.269 Base-Backbone interact. energy: -0.663 local terms energy: -191.920409 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: -135.000 (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: 463 Temperature: 1.350000 Total energy: -783.044717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.044717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.844717 (E_RNA) where: Base-Base interactions energy: -448.862 where: short stacking energy: -181.834 Base-Backbone interact. energy: -0.833 local terms energy: -200.149598 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1014.859653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.859653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.059653 (E_RNA) where: Base-Base interactions energy: -588.341 where: short stacking energy: -276.872 Base-Backbone interact. energy: -0.497 local terms energy: -289.222517 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -993.777203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.777203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.777203 (E_RNA) where: Base-Base interactions energy: -580.912 where: short stacking energy: -275.005 Base-Backbone interact. energy: -2.051 local terms energy: -275.814325 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -82.409 Dist. restrs. and SS energy: -135.000 (S_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: 464 Temperature: 1.000000 Total energy: -996.785411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.785411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.585411 (E_RNA) where: Base-Base interactions energy: -594.893 where: short stacking energy: -274.565 Base-Backbone interact. energy: -0.580 local terms energy: -268.112240 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -76.013 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -955.241022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.241022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.241022 (E_RNA) where: Base-Base interactions energy: -576.760 where: short stacking energy: -247.431 Base-Backbone interact. energy: -0.431 local terms energy: -243.050083 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -945.610404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.610404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.210404 (E_RNA) where: Base-Base interactions energy: -555.366 where: short stacking energy: -246.472 Base-Backbone interact. energy: -0.329 local terms energy: -258.515200 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -868.351635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.351635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.151635 (E_RNA) where: Base-Base interactions energy: -477.714 where: short stacking energy: -215.145 Base-Backbone interact. energy: -1.080 local terms energy: -256.357443 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -821.829457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.829457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.829457 (E_RNA) where: Base-Base interactions energy: -472.388 where: short stacking energy: -203.125 Base-Backbone interact. energy: -0.438 local terms energy: -214.003104 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -793.536609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.536609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.536609 (E_RNA) where: Base-Base interactions energy: -448.609 where: short stacking energy: -183.195 Base-Backbone interact. energy: -2.400 local terms energy: -207.527199 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -798.302713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.302713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.502713 (E_RNA) where: Base-Base interactions energy: -449.792 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.814 local terms energy: -210.896879 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -767.031224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.031224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.831224 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.960 local terms energy: -193.592677 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1016.746375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.746375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.546375 (E_RNA) where: Base-Base interactions energy: -594.897 where: short stacking energy: -287.964 Base-Backbone interact. energy: 0.151 local terms energy: -288.800897 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -84.316 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1013.595017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.595017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.395017 (E_RNA) where: Base-Base interactions energy: -602.326 where: short stacking energy: -268.370 Base-Backbone interact. energy: -0.170 local terms energy: -277.898886 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -992.102441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.102441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.102441 (E_RNA) where: Base-Base interactions energy: -579.152 where: short stacking energy: -255.281 Base-Backbone interact. energy: -0.125 local terms energy: -277.825811 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -81.930 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -956.362396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.362396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.362396 (E_RNA) where: Base-Base interactions energy: -569.366 where: short stacking energy: -257.282 Base-Backbone interact. energy: 0.140 local terms energy: -252.135859 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -936.412430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.412430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.612430 (E_RNA) where: Base-Base interactions energy: -534.842 where: short stacking energy: -236.441 Base-Backbone interact. energy: -1.618 local terms energy: -263.153199 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -836.369294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.369294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.569294 (E_RNA) where: Base-Base interactions energy: -475.987 where: short stacking energy: -221.233 Base-Backbone interact. energy: -0.378 local terms energy: -223.204053 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -853.372815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.372815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.372815 (E_RNA) where: Base-Base interactions energy: -468.001 where: short stacking energy: -200.579 Base-Backbone interact. energy: -0.970 local terms energy: -249.401542 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: -135.000 (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: 465 Temperature: 1.250000 Total energy: -795.842209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.842209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.842209 (E_RNA) where: Base-Base interactions energy: -453.180 where: short stacking energy: -191.485 Base-Backbone interact. energy: -0.441 local terms energy: -207.220635 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -792.518156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.518156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.318156 (E_RNA) where: Base-Base interactions energy: -456.361 where: short stacking energy: -191.881 Base-Backbone interact. energy: -0.882 local terms energy: -202.075395 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -760.092206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.092206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.892206 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.435 local terms energy: -201.182662 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1031.100060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.100060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.300060 (E_RNA) where: Base-Base interactions energy: -611.293 where: short stacking energy: -271.832 Base-Backbone interact. energy: 0.422 local terms energy: -283.429039 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -77.258 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -996.608415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.608415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.408415 (E_RNA) where: Base-Base interactions energy: -575.149 where: short stacking energy: -258.524 Base-Backbone interact. energy: -0.738 local terms energy: -287.522135 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -78.118 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -968.282716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.282716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.482716 (E_RNA) where: Base-Base interactions energy: -574.538 where: short stacking energy: -266.731 Base-Backbone interact. energy: -0.556 local terms energy: -256.388566 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -981.230727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.230727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.430727 (E_RNA) where: Base-Base interactions energy: -576.454 where: short stacking energy: -262.866 Base-Backbone interact. energy: -0.343 local terms energy: -267.633984 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -937.764646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.764646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.964646 (E_RNA) where: Base-Base interactions energy: -548.579 where: short stacking energy: -230.905 Base-Backbone interact. energy: 4.725 local terms energy: -257.109849 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -839.049973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.049973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.249973 (E_RNA) where: Base-Base interactions energy: -472.178 where: short stacking energy: -213.631 Base-Backbone interact. energy: -0.848 local terms energy: -229.224444 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -820.481962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.481962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.281962 (E_RNA) where: Base-Base interactions energy: -454.489 where: short stacking energy: -200.635 Base-Backbone interact. energy: -0.356 local terms energy: -232.436286 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -804.887083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.887083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.687083 (E_RNA) where: Base-Base interactions energy: -469.742 where: short stacking energy: -196.320 Base-Backbone interact. energy: -1.512 local terms energy: -200.432668 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: -133.200 (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: 466 Temperature: 1.300000 Total energy: -785.186864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.186864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.186864 (E_RNA) where: Base-Base interactions energy: -447.112 where: short stacking energy: -180.661 Base-Backbone interact. energy: -0.107 local terms energy: -202.967682 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -758.633391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.633391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.433391 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -177.302 Base-Backbone interact. energy: -1.026 local terms energy: -191.728011 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1019.741943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.741943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.941943 (E_RNA) where: Base-Base interactions energy: -593.823 where: short stacking energy: -271.208 Base-Backbone interact. energy: 0.694 local terms energy: -289.813469 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -975.693484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.693484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.693484 (E_RNA) where: Base-Base interactions energy: -567.445 where: short stacking energy: -247.081 Base-Backbone interact. energy: -0.994 local terms energy: -272.253915 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -967.734451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.734451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.934451 (E_RNA) where: Base-Base interactions energy: -571.638 where: short stacking energy: -248.673 Base-Backbone interact. energy: -1.215 local terms energy: -258.081919 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -968.594948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.594948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.794948 (E_RNA) where: Base-Base interactions energy: -573.846 where: short stacking energy: -258.716 Base-Backbone interact. energy: 2.635 local terms energy: -260.583530 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -934.609605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.609605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.609605 (E_RNA) where: Base-Base interactions energy: -528.836 where: short stacking energy: -238.472 Base-Backbone interact. energy: -2.565 local terms energy: -268.208374 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -71.381 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -840.357643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.357643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.157643 (E_RNA) where: Base-Base interactions energy: -474.025 where: short stacking energy: -203.360 Base-Backbone interact. energy: 1.112 local terms energy: -234.244808 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -809.587273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.587273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.387273 (E_RNA) where: Base-Base interactions energy: -455.194 where: short stacking energy: -197.499 Base-Backbone interact. energy: -0.878 local terms energy: -220.314444 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -797.231489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.231489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.231489 (E_RNA) where: Base-Base interactions energy: -447.302 where: short stacking energy: -182.982 Base-Backbone interact. energy: 1.200 local terms energy: -216.129861 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -788.335836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.335836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.335836 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -179.790 Base-Backbone interact. energy: -1.573 local terms energy: -217.299268 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -750.553686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.553686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.153686 (E_RNA) where: Base-Base interactions energy: -451.607 where: short stacking energy: -207.105 Base-Backbone interact. energy: 0.372 local terms energy: -176.918650 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1049.310309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.310309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.510309 (E_RNA) where: Base-Base interactions energy: -620.855 where: short stacking energy: -291.877 Base-Backbone interact. energy: -0.684 local terms energy: -290.971102 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -977.407797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.407797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.207797 (E_RNA) where: Base-Base interactions energy: -553.383 where: short stacking energy: -243.730 Base-Backbone interact. energy: -0.652 local terms energy: -290.173419 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -997.415287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.415287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.015287 (E_RNA) where: Base-Base interactions energy: -590.565 where: short stacking energy: -267.656 Base-Backbone interact. energy: -0.184 local terms energy: -275.266456 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -954.114200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.114200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.314200 (E_RNA) where: Base-Base interactions energy: -549.435 where: short stacking energy: -246.423 Base-Backbone interact. energy: -0.732 local terms energy: -267.147375 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -71.547 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -942.338410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.338410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.538410 (E_RNA) where: Base-Base interactions energy: -531.420 where: short stacking energy: -238.850 Base-Backbone interact. energy: -3.401 local terms energy: -270.716886 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -836.463609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.463609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.663609 (E_RNA) where: Base-Base interactions energy: -463.042 where: short stacking energy: -203.725 Base-Backbone interact. energy: 0.963 local terms energy: -237.584431 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -816.586412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.586412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.586412 (E_RNA) where: Base-Base interactions energy: -467.649 where: short stacking energy: -186.100 Base-Backbone interact. energy: -0.333 local terms energy: -213.604317 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: -135.000 (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: 468 Temperature: 1.250000 Total energy: -825.007618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.007618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.207618 (E_RNA) where: Base-Base interactions energy: -471.536 where: short stacking energy: -198.607 Base-Backbone interact. energy: -0.444 local terms energy: -216.227863 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: -136.800 (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: 468 Temperature: 1.300000 Total energy: -804.221815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.221815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.021815 (E_RNA) where: Base-Base interactions energy: -446.351 where: short stacking energy: -186.093 Base-Backbone interact. energy: -0.241 local terms energy: -224.429787 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -756.572179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.572179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.572179 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.910 local terms energy: -194.131750 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1037.363332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.363332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.363332 (E_RNA) where: Base-Base interactions energy: -619.171 where: short stacking energy: -278.452 Base-Backbone interact. energy: -0.124 local terms energy: -283.068058 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -82.067 Dist. restrs. and SS energy: -135.000 (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: 469 Temperature: 0.950000 Total energy: -995.664126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.664126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.864126 (E_RNA) where: Base-Base interactions energy: -588.660 where: short stacking energy: -263.720 Base-Backbone interact. energy: -0.113 local terms energy: -270.091339 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -968.640424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.640424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.640424 (E_RNA) where: Base-Base interactions energy: -545.166 where: short stacking energy: -245.137 Base-Backbone interact. energy: -1.158 local terms energy: -287.315794 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -80.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -955.393902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.393902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.793902 (E_RNA) where: Base-Base interactions energy: -559.777 where: short stacking energy: -252.975 Base-Backbone interact. energy: -0.447 local terms energy: -265.570320 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -911.835497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.835497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.235497 (E_RNA) where: Base-Base interactions energy: -511.479 where: short stacking energy: -232.584 Base-Backbone interact. energy: -2.423 local terms energy: -268.333251 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -837.646213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.646213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.446213 (E_RNA) where: Base-Base interactions energy: -476.960 where: short stacking energy: -201.431 Base-Backbone interact. energy: 1.270 local terms energy: -228.756413 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -827.875140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.875140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.075140 (E_RNA) where: Base-Base interactions energy: -473.037 where: short stacking energy: -217.411 Base-Backbone interact. energy: 1.561 local terms energy: -219.599151 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -823.630605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.630605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.430605 (E_RNA) where: Base-Base interactions energy: -452.460 where: short stacking energy: -200.908 Base-Backbone interact. energy: 2.337 local terms energy: -240.307543 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -797.001191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.001191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.001191 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -190.723 Base-Backbone interact. energy: 0.784 local terms energy: -212.854745 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -747.102832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.102832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.302832 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -183.502 Base-Backbone interact. energy: -0.452 local terms energy: -201.839558 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: -127.800 (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: 470 Temperature: 0.900000 Total energy: -1045.191742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.191742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.191742 (E_RNA) where: Base-Base interactions energy: -617.620 where: short stacking energy: -285.675 Base-Backbone interact. energy: -0.674 local terms energy: -291.898046 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: -135.000 (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: 470 Temperature: 0.950000 Total energy: -1006.920567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.920567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.720567 (E_RNA) where: Base-Base interactions energy: -590.169 where: short stacking energy: -268.464 Base-Backbone interact. energy: -0.400 local terms energy: -283.152209 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -78.105 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -969.402621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.402621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.402621 (E_RNA) where: Base-Base interactions energy: -566.253 where: short stacking energy: -258.216 Base-Backbone interact. energy: -1.161 local terms energy: -266.988902 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -903.746645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.746645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.946645 (E_RNA) where: Base-Base interactions energy: -528.685 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.736 local terms energy: -237.526084 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -945.250752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.250752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.050752 (E_RNA) where: Base-Base interactions energy: -552.841 where: short stacking energy: -253.154 Base-Backbone interact. energy: -2.430 local terms energy: -256.779581 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -831.466847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.466847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.266847 (E_RNA) where: Base-Base interactions energy: -473.732 where: short stacking energy: -204.543 Base-Backbone interact. energy: -2.893 local terms energy: -221.642013 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -810.536054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.536054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.536054 (E_RNA) where: Base-Base interactions energy: -455.713 where: short stacking energy: -192.552 Base-Backbone interact. energy: -0.341 local terms energy: -219.481746 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -809.350325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.350325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.350325 (E_RNA) where: Base-Base interactions energy: -461.881 where: short stacking energy: -205.699 Base-Backbone interact. energy: -0.219 local terms energy: -212.250463 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -772.841199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.841199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.441199 (E_RNA) where: Base-Base interactions energy: -451.634 where: short stacking energy: -181.976 Base-Backbone interact. energy: 0.330 local terms energy: -190.137382 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -760.754782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.754782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.154782 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -176.707 Base-Backbone interact. energy: -1.604 local terms energy: -191.857893 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1025.133074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.133074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.333074 (E_RNA) where: Base-Base interactions energy: -604.643 where: short stacking energy: -268.267 Base-Backbone interact. energy: -0.460 local terms energy: -283.229314 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -84.855 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1019.235107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.235107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.235107 (E_RNA) where: Base-Base interactions energy: -601.761 where: short stacking energy: -277.603 Base-Backbone interact. energy: -0.747 local terms energy: -281.727812 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -84.490 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -952.228731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.228731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.428731 (E_RNA) where: Base-Base interactions energy: -553.791 where: short stacking energy: -257.142 Base-Backbone interact. energy: -0.242 local terms energy: -261.395529 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -943.076716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.076716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.076716 (E_RNA) where: Base-Base interactions energy: -547.842 where: short stacking energy: -238.302 Base-Backbone interact. energy: -1.963 local terms energy: -258.272153 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -898.254655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.254655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.054655 (E_RNA) where: Base-Base interactions energy: -525.526 where: short stacking energy: -225.219 Base-Backbone interact. energy: -0.530 local terms energy: -238.998514 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -827.060702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.060702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.060702 (E_RNA) where: Base-Base interactions energy: -477.029 where: short stacking energy: -188.155 Base-Backbone interact. energy: -1.802 local terms energy: -213.230266 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -836.334517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.334517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.334517 (E_RNA) where: Base-Base interactions energy: -469.821 where: short stacking energy: -199.913 Base-Backbone interact. energy: -2.167 local terms energy: -229.346276 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -816.986190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.986190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.186190 (E_RNA) where: Base-Base interactions energy: -463.626 where: short stacking energy: -187.504 Base-Backbone interact. energy: 0.169 local terms energy: -216.728851 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -772.529212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.529212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.529212 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -162.109 Base-Backbone interact. energy: 1.029 local terms energy: -214.116329 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -741.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.210546 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -160.335 Base-Backbone interact. energy: -1.826 local terms energy: -189.325724 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1020.981596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.981596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.181596 (E_RNA) where: Base-Base interactions energy: -606.453 where: short stacking energy: -286.997 Base-Backbone interact. energy: 0.235 local terms energy: -277.963699 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -80.704 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -995.667639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.667639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.867639 (E_RNA) where: Base-Base interactions energy: -565.309 where: short stacking energy: -257.622 Base-Backbone interact. energy: -0.930 local terms energy: -292.628357 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -81.079 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -963.749822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.749822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.549822 (E_RNA) where: Base-Base interactions energy: -559.788 where: short stacking energy: -269.661 Base-Backbone interact. energy: 0.121 local terms energy: -270.882729 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -925.657544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.657544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.857544 (E_RNA) where: Base-Base interactions energy: -545.671 where: short stacking energy: -225.980 Base-Backbone interact. energy: -0.641 local terms energy: -242.546341 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -898.087173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.087173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.287173 (E_RNA) where: Base-Base interactions energy: -507.019 where: short stacking energy: -214.487 Base-Backbone interact. energy: -0.858 local terms energy: -253.410013 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -877.146705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.146705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.146705 (E_RNA) where: Base-Base interactions energy: -505.868 where: short stacking energy: -235.293 Base-Backbone interact. energy: -0.956 local terms energy: -235.323167 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -808.033374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.033374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.033374 (E_RNA) where: Base-Base interactions energy: -457.542 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.477 local terms energy: -215.014138 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -809.203041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.203041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.203041 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -188.515 Base-Backbone interact. energy: 0.588 local terms energy: -226.502155 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -767.272573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.272573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.272573 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.866 local terms energy: -208.136572 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -749.164737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.164737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.964737 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -171.398 Base-Backbone interact. energy: 1.669 local terms energy: -199.625892 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1012.034179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.034179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.234179 (E_RNA) where: Base-Base interactions energy: -592.379 where: short stacking energy: -275.419 Base-Backbone interact. energy: 2.009 local terms energy: -284.865161 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -74.372 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -991.286550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.286550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.286550 (E_RNA) where: Base-Base interactions energy: -585.566 where: short stacking energy: -266.048 Base-Backbone interact. energy: -0.343 local terms energy: -270.376749 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -76.664 Dist. restrs. and SS energy: -135.000 (S_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: 473 Temperature: 1.000000 Total energy: -986.649185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.649185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.849185 (E_RNA) where: Base-Base interactions energy: -581.653 where: short stacking energy: -276.047 Base-Backbone interact. energy: -0.305 local terms energy: -267.890293 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -917.826239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.826239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.826239 (E_RNA) where: Base-Base interactions energy: -523.131 where: short stacking energy: -226.969 Base-Backbone interact. energy: -1.435 local terms energy: -258.261023 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -907.485242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.485242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.085242 (E_RNA) where: Base-Base interactions energy: -529.360 where: short stacking energy: -226.155 Base-Backbone interact. energy: -0.301 local terms energy: -246.424501 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -844.022585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.422585 (E_RNA) where: Base-Base interactions energy: -481.432 where: short stacking energy: -205.926 Base-Backbone interact. energy: -1.212 local terms energy: -231.779177 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -798.050136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.050136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.250136 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -189.027 Base-Backbone interact. energy: -0.006 local terms energy: -218.980521 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -797.364198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.364198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.164198 (E_RNA) where: Base-Base interactions energy: -447.792 where: short stacking energy: -193.939 Base-Backbone interact. energy: -0.604 local terms energy: -215.768266 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -788.753904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.753904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.953905 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -192.323 Base-Backbone interact. energy: -0.103 local terms energy: -216.175780 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -753.264999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.264999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.064999 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -172.348 Base-Backbone interact. energy: -1.000 local terms energy: -202.414195 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1030.380066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.380066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.580066 (E_RNA) where: Base-Base interactions energy: -616.080 where: short stacking energy: -287.238 Base-Backbone interact. energy: -0.768 local terms energy: -276.731586 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -83.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -991.774674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.774674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.974674 (E_RNA) where: Base-Base interactions energy: -572.921 where: short stacking energy: -255.693 Base-Backbone interact. energy: -1.211 local terms energy: -280.843469 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -980.759082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.759082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.959082 (E_RNA) where: Base-Base interactions energy: -567.041 where: short stacking energy: -273.908 Base-Backbone interact. energy: -1.272 local terms energy: -275.646347 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -935.739714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.739714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.939714 (E_RNA) where: Base-Base interactions energy: -537.734 where: short stacking energy: -235.143 Base-Backbone interact. energy: -0.640 local terms energy: -260.566261 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -881.762464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.762464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.962464 (E_RNA) where: Base-Base interactions energy: -504.264 where: short stacking energy: -220.350 Base-Backbone interact. energy: -1.493 local terms energy: -239.205555 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -853.168111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.168111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.968111 (E_RNA) where: Base-Base interactions energy: -476.538 where: short stacking energy: -203.345 Base-Backbone interact. energy: 1.240 local terms energy: -244.670174 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -818.207648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.207648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.407648 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -185.710 Base-Backbone interact. energy: -1.625 local terms energy: -241.528796 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -783.197548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.197548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.797548 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -187.652 Base-Backbone interact. energy: -0.035 local terms energy: -211.083192 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -782.348809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.348809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.148809 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -189.144 Base-Backbone interact. energy: -1.650 local terms energy: -204.483924 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -765.283562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.283562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.283562 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -181.056 Base-Backbone interact. energy: 1.634 local terms energy: -192.419605 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: -135.000 (S_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: 475 Temperature: 0.900000 Total energy: -1032.010598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.010598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.010598 (E_RNA) where: Base-Base interactions energy: -603.250 where: short stacking energy: -276.976 Base-Backbone interact. energy: -0.084 local terms energy: -293.677319 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -85.751 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1002.764926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.764926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.764926 (E_RNA) where: Base-Base interactions energy: -589.676 where: short stacking energy: -274.457 Base-Backbone interact. energy: -1.401 local terms energy: -276.688243 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: -135.000 (S_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: 475 Temperature: 1.000000 Total energy: -973.231072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.231072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.431072 (E_RNA) where: Base-Base interactions energy: -583.523 where: short stacking energy: -275.225 Base-Backbone interact. energy: -0.781 local terms energy: -252.126964 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -79.257 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -949.038454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.038454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.838454 (E_RNA) where: Base-Base interactions energy: -544.415 where: short stacking energy: -242.696 Base-Backbone interact. energy: -1.041 local terms energy: -270.381959 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -67.253 Dist. restrs. and SS energy: -133.200 (S_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: 475 Temperature: 1.100000 Total energy: -915.918117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.918117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.718117 (E_RNA) where: Base-Base interactions energy: -532.652 where: short stacking energy: -245.529 Base-Backbone interact. energy: -1.249 local terms energy: -248.817651 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -848.264835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.264835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.264835 (E_RNA) where: Base-Base interactions energy: -486.139 where: short stacking energy: -203.160 Base-Backbone interact. energy: 0.508 local terms energy: -227.634405 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -800.780624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.780624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.580624 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -194.527 Base-Backbone interact. energy: -0.848 local terms energy: -226.438840 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -813.060719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.060719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.060719 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -186.116 Base-Backbone interact. energy: -1.086 local terms energy: -231.524365 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -783.419929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.419929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.419929 (E_RNA) where: Base-Base interactions energy: -443.553 where: short stacking energy: -181.892 Base-Backbone interact. energy: -0.845 local terms energy: -204.022004 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -775.246535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.246535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.446535 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.909 local terms energy: -206.606619 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1034.027475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.027475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.227475 (E_RNA) where: Base-Base interactions energy: -623.372 where: short stacking energy: -289.100 Base-Backbone interact. energy: -0.544 local terms energy: -273.311633 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1020.149265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.149265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.149265 (E_RNA) where: Base-Base interactions energy: -605.569 where: short stacking energy: -273.531 Base-Backbone interact. energy: -0.942 local terms energy: -278.637762 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -981.583339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.583339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.783339 (E_RNA) where: Base-Base interactions energy: -580.982 where: short stacking energy: -260.376 Base-Backbone interact. energy: -1.526 local terms energy: -262.275354 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -977.489023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.489023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.689023 (E_RNA) where: Base-Base interactions energy: -570.708 where: short stacking energy: -249.826 Base-Backbone interact. energy: -0.568 local terms energy: -269.413041 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -75.256 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -912.374334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.374334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.574334 (E_RNA) where: Base-Base interactions energy: -522.431 where: short stacking energy: -232.049 Base-Backbone interact. energy: -0.767 local terms energy: -252.377044 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -833.958196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.958196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.158196 (E_RNA) where: Base-Base interactions energy: -464.544 where: short stacking energy: -191.118 Base-Backbone interact. energy: -0.871 local terms energy: -231.743983 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -825.991676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.991676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.191676 (E_RNA) where: Base-Base interactions energy: -465.569 where: short stacking energy: -198.874 Base-Backbone interact. energy: -0.653 local terms energy: -222.969881 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -786.001933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.001933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.001933 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -181.820 Base-Backbone interact. energy: -0.987 local terms energy: -216.423448 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -778.445630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.445630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.045630 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -174.180 Base-Backbone interact. energy: 0.189 local terms energy: -212.509446 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -764.022788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.022788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.022788 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.637 local terms energy: -199.097208 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: -135.000 (S_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: 477 Temperature: 0.900000 Total energy: -1024.715159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.715159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.715159 (E_RNA) where: Base-Base interactions energy: -609.944 where: short stacking energy: -285.020 Base-Backbone interact. energy: -1.830 local terms energy: -277.941747 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -81.763 Dist. restrs. and SS energy: -135.000 (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: 477 Temperature: 0.950000 Total energy: -1024.243148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.243148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.243148 (E_RNA) where: Base-Base interactions energy: -610.743 where: short stacking energy: -280.396 Base-Backbone interact. energy: 0.366 local terms energy: -278.866101 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -84.605 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -983.068838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.068838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.068838 (E_RNA) where: Base-Base interactions energy: -577.231 where: short stacking energy: -242.978 Base-Backbone interact. energy: -0.107 local terms energy: -270.730719 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -919.751652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.751652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.551652 (E_RNA) where: Base-Base interactions energy: -535.258 where: short stacking energy: -248.391 Base-Backbone interact. energy: -0.545 local terms energy: -250.748625 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: -133.200 (S_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: 477 Temperature: 1.100000 Total energy: -908.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.223959 (E_RNA) where: Base-Base interactions energy: -534.768 where: short stacking energy: -262.332 Base-Backbone interact. energy: -0.861 local terms energy: -239.595188 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -860.882629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.882629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.882629 (E_RNA) where: Base-Base interactions energy: -481.537 where: short stacking energy: -206.647 Base-Backbone interact. energy: -0.340 local terms energy: -244.005945 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -844.501070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.501070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.301070 (E_RNA) where: Base-Base interactions energy: -480.695 where: short stacking energy: -212.059 Base-Backbone interact. energy: -0.503 local terms energy: -230.103155 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -807.809030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.809030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.409030 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -195.133 Base-Backbone interact. energy: 1.395 local terms energy: -218.333683 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -761.117193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.117193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.717193 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -164.288 Base-Backbone interact. energy: -1.147 local terms energy: -208.271510 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -763.439073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.439073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.039073 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.469 local terms energy: -198.917288 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1052.617981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.617981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.817981 (E_RNA) where: Base-Base interactions energy: -615.803 where: short stacking energy: -292.116 Base-Backbone interact. energy: -0.604 local terms energy: -299.410373 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -85.309 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -993.523359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.523359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.723359 (E_RNA) where: Base-Base interactions energy: -577.167 where: short stacking energy: -270.179 Base-Backbone interact. energy: -0.093 local terms energy: -279.463312 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -84.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -960.152354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.152354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.952354 (E_RNA) where: Base-Base interactions energy: -559.967 where: short stacking energy: -255.065 Base-Backbone interact. energy: -0.900 local terms energy: -266.085288 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -934.365416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.365416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.165416 (E_RNA) where: Base-Base interactions energy: -554.664 where: short stacking energy: -259.683 Base-Backbone interact. energy: -0.357 local terms energy: -246.144124 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -72.256 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -857.105200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.105200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.305200 (E_RNA) where: Base-Base interactions energy: -484.932 where: short stacking energy: -208.797 Base-Backbone interact. energy: -0.583 local terms energy: -234.790092 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -904.557618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.557618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.557618 (E_RNA) where: Base-Base interactions energy: -523.609 where: short stacking energy: -237.489 Base-Backbone interact. energy: -1.324 local terms energy: -244.624883 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -831.282019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.282019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.882019 (E_RNA) where: Base-Base interactions energy: -462.448 where: short stacking energy: -199.136 Base-Backbone interact. energy: -1.342 local terms energy: -236.092103 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -809.307262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.307262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.107262 (E_RNA) where: Base-Base interactions energy: -457.325 where: short stacking energy: -184.895 Base-Backbone interact. energy: -0.110 local terms energy: -218.672123 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -797.303507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.303507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.903507 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -187.920 Base-Backbone interact. energy: -1.078 local terms energy: -233.816094 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -761.802017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.802017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.802017 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.288 local terms energy: -173.911957 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: -135.000 (S_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: 479 Temperature: 0.900000 Total energy: -1048.224362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.224362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.424362 (E_RNA) where: Base-Base interactions energy: -630.588 where: short stacking energy: -284.252 Base-Backbone interact. energy: -0.702 local terms energy: -280.134600 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -47.466 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1002.551893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.551893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.351893 (E_RNA) where: Base-Base interactions energy: -609.779 where: short stacking energy: -272.291 Base-Backbone interact. energy: -1.137 local terms energy: -258.436471 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -967.626763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.626763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.826763 (E_RNA) where: Base-Base interactions energy: -559.675 where: short stacking energy: -250.556 Base-Backbone interact. energy: -0.278 local terms energy: -270.873729 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -72.962 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -955.268772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.268772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.268772 (E_RNA) where: Base-Base interactions energy: -547.778 where: short stacking energy: -254.896 Base-Backbone interact. energy: -0.053 local terms energy: -272.437210 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -76.985 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -872.009587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.009587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.609587 (E_RNA) where: Base-Base interactions energy: -496.560 where: short stacking energy: -217.381 Base-Backbone interact. energy: -0.754 local terms energy: -243.295163 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -873.199211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.199211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.399211 (E_RNA) where: Base-Base interactions energy: -504.200 where: short stacking energy: -220.067 Base-Backbone interact. energy: 0.093 local terms energy: -232.292604 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -806.288488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.288488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.088488 (E_RNA) where: Base-Base interactions energy: -459.297 where: short stacking energy: -190.451 Base-Backbone interact. energy: -1.026 local terms energy: -212.765201 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -843.054339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.054339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.054339 (E_RNA) where: Base-Base interactions energy: -481.427 where: short stacking energy: -197.962 Base-Backbone interact. energy: -0.234 local terms energy: -226.392832 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -790.988266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.988266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.588266 (E_RNA) where: Base-Base interactions energy: -455.165 where: short stacking energy: -186.255 Base-Backbone interact. energy: -1.644 local terms energy: -202.779905 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -776.599089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.599089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.399089 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -176.085 Base-Backbone interact. energy: -1.460 local terms energy: -208.340262 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1052.571370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.571370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.771370 (E_RNA) where: Base-Base interactions energy: -635.846 where: short stacking energy: -288.349 Base-Backbone interact. energy: -1.135 local terms energy: -278.790335 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -79.571 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1021.499996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.499996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.499996 (E_RNA) where: Base-Base interactions energy: -599.575 where: short stacking energy: -266.793 Base-Backbone interact. energy: -0.657 local terms energy: -286.268042 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: -135.000 (S_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: 480 Temperature: 1.000000 Total energy: -971.304885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.304885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.304885 (E_RNA) where: Base-Base interactions energy: -555.517 where: short stacking energy: -268.929 Base-Backbone interact. energy: -0.963 local terms energy: -279.824871 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -935.657840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.657840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.257840 (E_RNA) where: Base-Base interactions energy: -535.268 where: short stacking energy: -237.082 Base-Backbone interact. energy: -0.326 local terms energy: -268.663967 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -925.418542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.418542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.218542 (E_RNA) where: Base-Base interactions energy: -534.859 where: short stacking energy: -254.733 Base-Backbone interact. energy: -0.300 local terms energy: -257.059345 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -834.432613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.432613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.232613 (E_RNA) where: Base-Base interactions energy: -470.198 where: short stacking energy: -205.942 Base-Backbone interact. energy: -1.129 local terms energy: -229.905816 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -817.421444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.421444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.421444 (E_RNA) where: Base-Base interactions energy: -463.607 where: short stacking energy: -203.205 Base-Backbone interact. energy: -0.318 local terms energy: -218.496197 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -811.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.073907 (E_RNA) where: Base-Base interactions energy: -471.490 where: short stacking energy: -213.959 Base-Backbone interact. energy: -0.506 local terms energy: -204.077603 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -778.323625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.323625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.523625 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -178.396 Base-Backbone interact. energy: -0.541 local terms energy: -210.295565 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -744.934316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.934316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.534316 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -157.365 Base-Backbone interact. energy: 5.310 local terms energy: -196.782741 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: -131.400 (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: 481 Temperature: 0.900000 Total energy: -1029.906216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.906216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.906216 (E_RNA) where: Base-Base interactions energy: -625.352 where: short stacking energy: -293.349 Base-Backbone interact. energy: -0.715 local terms energy: -268.839742 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -985.107659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.107659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.307659 (E_RNA) where: Base-Base interactions energy: -566.714 where: short stacking energy: -251.553 Base-Backbone interact. energy: 1.143 local terms energy: -282.736686 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -71.984 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -995.589653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.589653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.589653 (E_RNA) where: Base-Base interactions energy: -582.576 where: short stacking energy: -259.568 Base-Backbone interact. energy: -0.898 local terms energy: -277.116117 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -930.500652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.500652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.300652 (E_RNA) where: Base-Base interactions energy: -553.367 where: short stacking energy: -238.147 Base-Backbone interact. energy: 0.287 local terms energy: -244.220272 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: -133.200 (S_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: 481 Temperature: 1.100000 Total energy: -892.700493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.700493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.500493 (E_RNA) where: Base-Base interactions energy: -514.065 where: short stacking energy: -229.593 Base-Backbone interact. energy: -0.831 local terms energy: -244.604874 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -837.304638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.304638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.104638 (E_RNA) where: Base-Base interactions energy: -458.688 where: short stacking energy: -204.334 Base-Backbone interact. energy: -0.505 local terms energy: -244.911903 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -817.094061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.094061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.094061 (E_RNA) where: Base-Base interactions energy: -470.665 where: short stacking energy: -189.309 Base-Backbone interact. energy: -1.343 local terms energy: -210.086479 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: -135.000 (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: 481 Temperature: 1.250000 Total energy: -808.351900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.351900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.551900 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -189.509 Base-Backbone interact. energy: 0.403 local terms energy: -227.226736 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: -136.800 (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: 481 Temperature: 1.300000 Total energy: -785.589170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.589170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.589170 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -187.098 Base-Backbone interact. energy: 0.694 local terms energy: -210.918302 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -764.243271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.243271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.243271 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.812 local terms energy: -206.779877 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1038.630378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.630378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.830378 (E_RNA) where: Base-Base interactions energy: -625.022 where: short stacking energy: -281.077 Base-Backbone interact. energy: -0.195 local terms energy: -276.613814 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -976.166062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.166062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.166062 (E_RNA) where: Base-Base interactions energy: -578.107 where: short stacking energy: -267.001 Base-Backbone interact. energy: 0.624 local terms energy: -263.683868 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: -135.000 (S_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: 482 Temperature: 1.000000 Total energy: -986.432819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.432819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.432819 (E_RNA) where: Base-Base interactions energy: -574.600 where: short stacking energy: -259.599 Base-Backbone interact. energy: -0.608 local terms energy: -276.224654 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -930.294603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.294603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.294603 (E_RNA) where: Base-Base interactions energy: -544.721 where: short stacking energy: -229.198 Base-Backbone interact. energy: -0.815 local terms energy: -249.757858 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -898.441554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.441554 (E_RNA) where: Base-Base interactions energy: -515.604 where: short stacking energy: -230.868 Base-Backbone interact. energy: -1.900 local terms energy: -245.937959 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -820.368148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.368148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.168148 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -201.631 Base-Backbone interact. energy: -0.222 local terms energy: -235.517969 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -814.157521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.157521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.957521 (E_RNA) where: Base-Base interactions energy: -449.151 where: short stacking energy: -183.760 Base-Backbone interact. energy: -1.024 local terms energy: -230.782874 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -798.749911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.749911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.149911 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -202.101 Base-Backbone interact. energy: -0.628 local terms energy: -223.738479 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -790.414440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.414440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.214441 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -176.611 Base-Backbone interact. energy: -1.223 local terms energy: -231.189210 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -760.578205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.578205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.778205 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -173.396 Base-Backbone interact. energy: 0.094 local terms energy: -199.595206 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1031.480844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.480844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.080844 (E_RNA) where: Base-Base interactions energy: -613.306 where: short stacking energy: -272.553 Base-Backbone interact. energy: -1.643 local terms energy: -285.131543 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -82.361 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -996.103178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.103178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.303178 (E_RNA) where: Base-Base interactions energy: -562.517 where: short stacking energy: -268.447 Base-Backbone interact. energy: -0.213 local terms energy: -296.572770 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -990.236534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.236534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.436534 (E_RNA) where: Base-Base interactions energy: -585.496 where: short stacking energy: -263.539 Base-Backbone interact. energy: -1.072 local terms energy: -266.868423 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -77.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -941.415486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.415486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.615486 (E_RNA) where: Base-Base interactions energy: -545.774 where: short stacking energy: -246.040 Base-Backbone interact. energy: -0.570 local terms energy: -258.271242 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -72.225 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -924.730316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.730316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.730316 (E_RNA) where: Base-Base interactions energy: -536.221 where: short stacking energy: -249.722 Base-Backbone interact. energy: -1.073 local terms energy: -252.436213 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -842.616667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.616667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.816667 (E_RNA) where: Base-Base interactions energy: -477.014 where: short stacking energy: -212.676 Base-Backbone interact. energy: -2.476 local terms energy: -226.326417 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -832.058347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.058347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.858347 (E_RNA) where: Base-Base interactions energy: -465.763 where: short stacking energy: -192.477 Base-Backbone interact. energy: -1.797 local terms energy: -231.297978 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -792.502557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.502557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.502557 (E_RNA) where: Base-Base interactions energy: -451.688 where: short stacking energy: -193.341 Base-Backbone interact. energy: -0.065 local terms energy: -205.750112 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -765.453326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.453326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.653326 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -178.431 Base-Backbone interact. energy: 0.121 local terms energy: -194.071556 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -765.989021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.989021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.189021 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -169.286 Base-Backbone interact. energy: -1.378 local terms energy: -204.556554 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1022.581422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.581422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.781422 (E_RNA) where: Base-Base interactions energy: -616.695 where: short stacking energy: -278.925 Base-Backbone interact. energy: 1.085 local terms energy: -270.171550 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -76.906 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -957.397630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.397630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.397630 (E_RNA) where: Base-Base interactions energy: -560.031 where: short stacking energy: -265.691 Base-Backbone interact. energy: -0.138 local terms energy: -262.229381 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: -135.000 (S_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: 484 Temperature: 1.000000 Total energy: -986.869475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.869475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.069475 (E_RNA) where: Base-Base interactions energy: -566.981 where: short stacking energy: -252.100 Base-Backbone interact. energy: -0.938 local terms energy: -282.150447 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -81.404 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -950.983545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.983545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.983545 (E_RNA) where: Base-Base interactions energy: -555.309 where: short stacking energy: -257.181 Base-Backbone interact. energy: -0.555 local terms energy: -260.119850 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -898.003589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.003589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.803589 (E_RNA) where: Base-Base interactions energy: -510.366 where: short stacking energy: -219.640 Base-Backbone interact. energy: -1.286 local terms energy: -253.152426 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -855.468426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.468426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.268426 (E_RNA) where: Base-Base interactions energy: -493.524 where: short stacking energy: -230.043 Base-Backbone interact. energy: -1.348 local terms energy: -227.396994 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -816.746141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.746141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.946141 (E_RNA) where: Base-Base interactions energy: -459.262 where: short stacking energy: -195.943 Base-Backbone interact. energy: 2.116 local terms energy: -222.800469 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -818.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.577288 (E_RNA) where: Base-Base interactions energy: -464.174 where: short stacking energy: -200.503 Base-Backbone interact. energy: -0.927 local terms energy: -222.476522 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -782.611608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.611608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.611608 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -193.264 Base-Backbone interact. energy: 0.777 local terms energy: -207.524807 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -785.443851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.443851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.243851 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -180.899 Base-Backbone interact. energy: -2.108 local terms energy: -219.499340 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1032.514611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.514611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.514611 (E_RNA) where: Base-Base interactions energy: -597.509 where: short stacking energy: -274.562 Base-Backbone interact. energy: -0.623 local terms energy: -299.382436 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -87.113 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -959.040713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.040713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.840713 (E_RNA) where: Base-Base interactions energy: -564.570 where: short stacking energy: -243.281 Base-Backbone interact. energy: -0.218 local terms energy: -261.053085 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -979.114408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.114408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.114408 (E_RNA) where: Base-Base interactions energy: -573.444 where: short stacking energy: -261.728 Base-Backbone interact. energy: -2.175 local terms energy: -268.495506 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -79.691 Dist. restrs. and SS energy: -135.000 (S_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: 485 Temperature: 1.050000 Total energy: -962.042529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.042529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.442529 (E_RNA) where: Base-Base interactions energy: -561.562 where: short stacking energy: -261.914 Base-Backbone interact. energy: -0.185 local terms energy: -270.695649 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -78.689 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -919.000254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.000254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.600254 (E_RNA) where: Base-Base interactions energy: -524.125 where: short stacking energy: -233.519 Base-Backbone interact. energy: -1.050 local terms energy: -262.424789 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -833.345937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.345937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.345937 (E_RNA) where: Base-Base interactions energy: -473.446 where: short stacking energy: -216.690 Base-Backbone interact. energy: 0.111 local terms energy: -225.010470 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -831.154195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.154195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.154195 (E_RNA) where: Base-Base interactions energy: -478.124 where: short stacking energy: -206.359 Base-Backbone interact. energy: -1.387 local terms energy: -216.643739 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: -135.000 (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: 485 Temperature: 1.250000 Total energy: -823.792626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.792626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.792626 (E_RNA) where: Base-Base interactions energy: -473.904 where: short stacking energy: -201.746 Base-Backbone interact. energy: 1.916 local terms energy: -216.805392 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -780.755830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.755830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.955830 (E_RNA) where: Base-Base interactions energy: -451.161 where: short stacking energy: -171.500 Base-Backbone interact. energy: -1.223 local terms energy: -191.571919 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -773.400998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.400998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.400998 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -171.513 Base-Backbone interact. energy: 0.281 local terms energy: -212.709491 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)